14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5-trimethyl-8-methylidene-15-oxatricyclo[9.4.0.04,7]pentadec-13-ene

C32H46O2 — CID 72798624

IUPAC14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5-trimethyl-8-methylidene-15-oxatricyclo[9.4.0.04,7]pentadec-13-ene
SMILESC=C1CCC2CC=C(C#CC#CCC3OC3CCCCCCC)OC2(C)CCC2C1CC2(C)C
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/h20,25,27-30H,2,6-9,12,15-19,21-23H2,1,3-5H3
InChIKeyYYGGQNGAVIATMP-UHFFFAOYSA-N
MW462.72 g/mol
LogP7.98
Rot. Bonds7

About 14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5-trimethyl-8-methylidene-15-oxatricyclo[9.4.0.04,7]pentadec-13-ene

14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5-trimethyl-8-methylidene-15-oxatricyclo[9.4.0.04,7]pentadec-13-ene (PubChem CID 72798624) has the molecular formula C32H46O2 and a molecular weight of 462.72 g/mol. Its IUPAC name is 14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5-trimethyl-8-methylidene-15-oxatricyclo[9.4.0.04,7]pentadec-13-ene.

Molecular Properties

Compound Name14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5-trimethyl-8-methylidene-15-oxatricyclo[9.4.0.04,7]pentadec-13-ene
PubChem CID72798624
Molecular FormulaC32H46O2
Molecular Weight462.72 g/mol
Exact Mass462.35
IUPAC Name14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5-trimethyl-8-methylidene-15-oxatricyclo[9.4.0.04,7]pentadec-13-ene
SMILESC=C1CCC2CC=C(C#CC#CCC3OC3CCCCCCC)OC2(C)CCC2C1CC2(C)C
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/h20,25,27-30H,2,6-9,12,15-19,21-23H2,1,3-5H3
InChIKeyYYGGQNGAVIATMP-UHFFFAOYSA-N
XLogP7.98
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 ≤ 57.98
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 14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5-trimethyl-8-methylidene-15-oxatricyclo[9.4.0.04,7]pentadec-13-ene?
The IUPAC name of 14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5-trimethyl-8-methylidene-15-oxatricyclo[9.4.0.04,7]pentadec-13-ene (CID 72798624) is 14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5-trimethyl-8-methylidene-15-oxatricyclo[9.4.0.04,7]pentadec-13-ene.
What is the SMILES notation for 14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5-trimethyl-8-methylidene-15-oxatricyclo[9.4.0.04,7]pentadec-13-ene?
The canonical SMILES for 14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5-trimethyl-8-methylidene-15-oxatricyclo[9.4.0.04,7]pentadec-13-ene is C=C1CCC2CC=C(C#CC#CCC3OC3CCCCCCC)OC2(C)CCC2C1CC2(C)C.
What is the InChIKey of 14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5-trimethyl-8-methylidene-15-oxatricyclo[9.4.0.04,7]pentadec-13-ene?
The InChIKey is YYGGQNGAVIATMP-UHFFFAOYSA-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/h20,25,27-30H,2,6-9,12,15-19,21-23H2,1,3-5H3.
What are the key properties of 14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5-trimethyl-8-methylidene-15-oxatricyclo[9.4.0.04,7]pentadec-13-ene?
14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5-trimethyl-8-methylidene-15-oxatricyclo[9.4.0.04,7]pentadec-13-ene has a molecular weight of 462.72 g/mol, XLogP of 7.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5-trimethyl-8-methylidene-15-oxatricyclo[9.4.0.04,7]pentadec-13-ene is sourced from PubChem (CID 72798624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).