(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,7]pentadeca-7,13-diene

C32H46O2 — CID 101084302

IUPAC(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,7]pentadeca-7,13-diene
SMILESCCCCCCCC1OC1CC#CC#CC1=CCC2CC/C(C)=C3/CC(C)(C)C3CCC2(C)O1
InChIInChI=1S/C32H46O2/c1-6-7-8-9-12-15-29-30(33-29)16-13-10-11-14-26-20-19-25-18-17-24(2)27-23-31(3,4)28(27)21-22-32(25,5)34-26/h20,25,28-30H,6-9,12,15-19,21-23H2,1-5H3/b27-24-
InChIKeyUZINSQVBXBQDEQ-PNHLSOANSA-N
MW462.72 g/mol
LogP8.13
Rot. Bonds7

About (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,7]pentadeca-7,13-diene

(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,7]pentadeca-7,13-diene (PubChem CID 101084302) has the molecular formula C32H46O2 and a molecular weight of 462.72 g/mol. Its IUPAC name is (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,7]pentadeca-7,13-diene.

Molecular Properties

Compound Name(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,7]pentadeca-7,13-diene
PubChem CID101084302
Molecular FormulaC32H46O2
Molecular Weight462.72 g/mol
Exact Mass462.35
IUPAC Name(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,7]pentadeca-7,13-diene
SMILESCCCCCCCC1OC1CC#CC#CC1=CCC2CC/C(C)=C3/CC(C)(C)C3CCC2(C)O1
InChIInChI=1S/C32H46O2/c1-6-7-8-9-12-15-29-30(33-29)16-13-10-11-14-26-20-19-25-18-17-24(2)27-23-31(3,4)28(27)21-22-32(25,5)34-26/h20,25,28-30H,6-9,12,15-19,21-23H2,1-5H3/b27-24-
InChIKeyUZINSQVBXBQDEQ-PNHLSOANSA-N
XLogP8.13
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,7]pentadeca-7,13-diene?
The IUPAC name of (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,7]pentadeca-7,13-diene (CID 101084302) is (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,7]pentadeca-7,13-diene.
What is the SMILES notation for (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,7]pentadeca-7,13-diene?
The canonical SMILES for (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,7]pentadeca-7,13-diene is CCCCCCCC1OC1CC#CC#CC1=CCC2CC/C(C)=C3/CC(C)(C)C3CCC2(C)O1.
What is the InChIKey of (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,7]pentadeca-7,13-diene?
The InChIKey is UZINSQVBXBQDEQ-PNHLSOANSA-N. The full InChI is InChI=1S/C32H46O2/c1-6-7-8-9-12-15-29-30(33-29)16-13-10-11-14-26-20-19-25-18-17-24(2)27-23-31(3,4)28(27)21-22-32(25,5)34-26/h20,25,28-30H,6-9,12,15-19,21-23H2,1-5H3/b27-24-.
What are the key properties of (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,7]pentadeca-7,13-diene?
(7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,7]pentadeca-7,13-diene has a molecular weight of 462.72 g/mol, XLogP of 8.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,7]pentadeca-7,13-diene is sourced from PubChem (CID 101084302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).