cyclopenta-1,3-diene;heptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosa-5,14-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;tricyclo[5.2.1.02,6]deca-3,8-diene;8-tricyclo[5.2.1.02,6]dec-4-enyl prop-2-enoate

C63H76O2 — CID 165070556

IUPACcyclopenta-1,3-diene;heptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosa-5,14-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;tricyclo[5.2.1.02,6]deca-3,8-diene;8-tricyclo[5.2.1.02,6]dec-4-enyl prop-2-enoate
SMILESC1=CC2C(C1)C1CC2C2C3C=CC(C3)C12.C1=CC2C(C1)C1CC2C2C3CC(C4C5C=CC(C5)C34)C12.C1=CC2C3C=CC(C3)C2C1.C1=CCC=C1.C=CC(=O)OC1CC2CC1C1C=CCC21
InChIInChI=1S/C20H24.C15H18.C13H16O2.C10H12.C5H6/c1-2-11-12(3-1)14-7-13(11)19-15-8-16(20(14)19)18-10-5-4-9(6-10)17(15)18;1-2-10-11(3-1)13-7-12(10)14-8-4-5-9(6-8)15(13)14;1-2-13(14)15-12-7-8-6-11(12)10-5-3-4-9(8)10;1-2-9-7-4-5-8(6-7)10(9)3-1;1-2-4-5-3-1/h1-2,4-5,9-20H,3,6-8H2;1-2,4-5,8-15H,3,6-7H2;2-3,5,8-12H,1,4,6-7H2;1-2,4-5,7-10H,3,6H2;1-4H,5H2
InChIKeySRILLULTOUECGJ-UHFFFAOYSA-N
MW865.30 g/mol
LogP13.62
Rot. Bonds2

About cyclopenta-1,3-diene;heptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosa-5,14-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;tricyclo[5.2.1.02,6]deca-3,8-diene;8-tricyclo[5.2.1.02,6]dec-4-enyl prop-2-enoate

cyclopenta-1,3-diene;heptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosa-5,14-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;tricyclo[5.2.1.02,6]deca-3,8-diene;8-tricyclo[5.2.1.02,6]dec-4-enyl prop-2-enoate (PubChem CID 165070556) has the molecular formula C63H76O2 and a molecular weight of 865.30 g/mol. Its IUPAC name is cyclopenta-1,3-diene;heptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosa-5,14-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;tricyclo[5.2.1.02,6]deca-3,8-diene;8-tricyclo[5.2.1.02,6]dec-4-enyl prop-2-enoate.

Molecular Properties

Compound Namecyclopenta-1,3-diene;heptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosa-5,14-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;tricyclo[5.2.1.02,6]deca-3,8-diene;8-tricyclo[5.2.1.02,6]dec-4-enyl prop-2-enoate
PubChem CID165070556
Molecular FormulaC63H76O2
Molecular Weight865.30 g/mol
Exact Mass864.58
IUPAC Namecyclopenta-1,3-diene;heptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosa-5,14-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;tricyclo[5.2.1.02,6]deca-3,8-diene;8-tricyclo[5.2.1.02,6]dec-4-enyl prop-2-enoate
SMILESC1=CC2C(C1)C1CC2C2C3C=CC(C3)C12.C1=CC2C(C1)C1CC2C2C3CC(C4C5C=CC(C5)C34)C12.C1=CC2C3C=CC(C3)C2C1.C1=CCC=C1.C=CC(=O)OC1CC2CC1C1C=CCC21
InChIInChI=1S/C20H24.C15H18.C13H16O2.C10H12.C5H6/c1-2-11-12(3-1)14-7-13(11)19-15-8-16(20(14)19)18-10-5-4-9(6-10)17(15)18;1-2-10-11(3-1)13-7-12(10)14-8-4-5-9(6-8)15(13)14;1-2-13(14)15-12-7-8-6-11(12)10-5-3-4-9(8)10;1-2-9-7-4-5-8(6-7)10(9)3-1;1-2-4-5-3-1/h1-2,4-5,9-20H,3,6-8H2;1-2,4-5,8-15H,3,6-7H2;2-3,5,8-12H,1,4,6-7H2;1-2,4-5,7-10H,3,6H2;1-4H,5H2
InChIKeySRILLULTOUECGJ-UHFFFAOYSA-N
XLogP13.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.30
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze cyclopenta-1,3-diene;heptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosa-5,14-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;tricyclo[5.2.1.02,6]deca-3,8-diene;8-tricyclo[5.2.1.02,6]dec-4-enyl prop-2-enoate with MolForge

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Related Compounds

methanol;tricyclo[5.2.1.02,6]dec-3-ene;8-tricyclo[5.2.1.02,6]dec-4-enyl prop-2-enoate
CID 157391279
4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate
CID 15712219
(1S,3R,6S)-pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene
CID 169451262
[(1S,2S,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate
CID 98048334
[(6R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate
CID 89153529
4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl propanoate
CID 102096680
4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate
CID 139797076
formaldehyde;tricyclo[5.2.1.02,6]deca-3,8-diene;zirconium
CID 173371153
(1R,2R,6R,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene
CID 45356248
(1S,2S,6S,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene
CID 98111802
(1S)-9-methoxytricyclo[5.2.1.02,6]dec-3-ene
CID 118202950
(9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate
CID 20727718

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;heptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosa-5,14-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;tricyclo[5.2.1.02,6]deca-3,8-diene;8-tricyclo[5.2.1.02,6]dec-4-enyl prop-2-enoate?
The IUPAC name of cyclopenta-1,3-diene;heptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosa-5,14-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;tricyclo[5.2.1.02,6]deca-3,8-diene;8-tricyclo[5.2.1.02,6]dec-4-enyl prop-2-enoate (CID 165070556) is cyclopenta-1,3-diene;heptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosa-5,14-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;tricyclo[5.2.1.02,6]deca-3,8-diene;8-tricyclo[5.2.1.02,6]dec-4-enyl prop-2-enoate.
What is the SMILES notation for cyclopenta-1,3-diene;heptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosa-5,14-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;tricyclo[5.2.1.02,6]deca-3,8-diene;8-tricyclo[5.2.1.02,6]dec-4-enyl prop-2-enoate?
The canonical SMILES for cyclopenta-1,3-diene;heptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosa-5,14-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;tricyclo[5.2.1.02,6]deca-3,8-diene;8-tricyclo[5.2.1.02,6]dec-4-enyl prop-2-enoate is C1=CC2C(C1)C1CC2C2C3C=CC(C3)C12.C1=CC2C(C1)C1CC2C2C3CC(C4C5C=CC(C5)C34)C12.C1=CC2C3C=CC(C3)C2C1.C1=CCC=C1.C=CC(=O)OC1CC2CC1C1C=CCC21.
What is the InChIKey of cyclopenta-1,3-diene;heptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosa-5,14-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;tricyclo[5.2.1.02,6]deca-3,8-diene;8-tricyclo[5.2.1.02,6]dec-4-enyl prop-2-enoate?
The InChIKey is SRILLULTOUECGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24.C15H18.C13H16O2.C10H12.C5H6/c1-2-11-12(3-1)14-7-13(11)19-15-8-16(20(14)19)18-10-5-4-9(6-10)17(15)18;1-2-10-11(3-1)13-7-12(10)14-8-4-5-9(6-8)15(13)14;1-2-13(14)15-12-7-8-6-11(12)10-5-3-4-9(8)10;1-2-9-7-4-5-8(6-7)10(9)3-1;1-2-4-5-3-1/h1-2,4-5,9-20H,3,6-8H2;1-2,4-5,8-15H,3,6-7H2;2-3,5,8-12H,1,4,6-7H2;1-2,4-5,7-10H,3,6H2;1-4H,5H2.
What are the key properties of cyclopenta-1,3-diene;heptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosa-5,14-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;tricyclo[5.2.1.02,6]deca-3,8-diene;8-tricyclo[5.2.1.02,6]dec-4-enyl prop-2-enoate?
cyclopenta-1,3-diene;heptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosa-5,14-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;tricyclo[5.2.1.02,6]deca-3,8-diene;8-tricyclo[5.2.1.02,6]dec-4-enyl prop-2-enoate has a molecular weight of 865.30 g/mol, XLogP of 13.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;heptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosa-5,14-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;tricyclo[5.2.1.02,6]deca-3,8-diene;8-tricyclo[5.2.1.02,6]dec-4-enyl prop-2-enoate is sourced from PubChem (CID 165070556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).