ethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-10-ene

C21H38 — CID 91063776

IUPACethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-10-ene
SMILESC1=CC2C(C1)C1CC2C2C3CCC(C3)C12.CC.CC.CC
InChIInChI=1S/C15H20.3C2H6/c1-2-10-11(3-1)13-7-12(10)14-8-4-5-9(6-8)15(13)14;3*1-2/h1-2,8-15H,3-7H2;3*1-2H3
InChIKeyDBVLCMQLFHYBNT-UHFFFAOYSA-N
MW290.53 g/mol
LogP6.57
Rot. Bonds

About ethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-10-ene

ethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-10-ene (PubChem CID 91063776) has the molecular formula C21H38 and a molecular weight of 290.53 g/mol. Its IUPAC name is ethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-10-ene.

Molecular Properties

Compound Nameethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-10-ene
PubChem CID91063776
Molecular FormulaC21H38
Molecular Weight290.53 g/mol
Exact Mass290.30
IUPAC Nameethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-10-ene
SMILESC1=CC2C(C1)C1CC2C2C3CCC(C3)C12.CC.CC.CC
InChIInChI=1S/C15H20.3C2H6/c1-2-10-11(3-1)13-7-12(10)14-8-4-5-9(6-8)15(13)14;3*1-2/h1-2,8-15H,3-7H2;3*1-2H3
InChIKeyDBVLCMQLFHYBNT-UHFFFAOYSA-N
XLogP6.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.53
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,6S)-pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene
CID 169451262
(1R,2S,6R,7S)-tricyclo[5.2.1.02,6]dec-3-ene
CID 12592098
acetaldehyde;[deuterio(tritio)methyl]phosphane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
CID 158792160
(1S,2R,6R,7S)-tricyclo[5.2.1.02,6]dec-3-ene
CID 12592101
(1S,7R)-tricyclo[5.2.1.02,6]dec-3-ene
CID 11768627
(1R,2S,6R,7R)-tricyclo[5.2.1.02,6]dec-3-ene
CID 98044947
9-butyl-8-(3-ethyl-2-bicyclo[2.2.1]heptanyl)tricyclo[5.2.1.02,6]dec-3-ene
CID 59804621
ethane;pentacyclo[9.2.1.14,7.02,10.03,8]pentadecane
CID 91554389
8,9-dimethyltricyclo[5.2.1.02,6]dec-3-ene
CID 22949638
ethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
CID 91597819
4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate
CID 15712219
phenyl-[(1R,2S,6S,7S,8S,9R,10R)-9-tetracyclo[5.3.1.02,6.08,10]undec-3-enyl]methanone
CID 10106166

Frequently Asked Questions

What is the IUPAC name of ethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-10-ene?
The IUPAC name of ethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-10-ene (CID 91063776) is ethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-10-ene.
What is the SMILES notation for ethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-10-ene?
The canonical SMILES for ethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-10-ene is C1=CC2C(C1)C1CC2C2C3CCC(C3)C12.CC.CC.CC.
What is the InChIKey of ethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-10-ene?
The InChIKey is DBVLCMQLFHYBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20.3C2H6/c1-2-10-11(3-1)13-7-12(10)14-8-4-5-9(6-8)15(13)14;3*1-2/h1-2,8-15H,3-7H2;3*1-2H3.
What are the key properties of ethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-10-ene?
ethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-10-ene has a molecular weight of 290.53 g/mol, XLogP of 6.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-10-ene is sourced from PubChem (CID 91063776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).