[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate

C27H46O2 — CID 149399642

IUPAC[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)OC(=O)CC1CCCCCC1
InChIInChI=1S/C27H46O2/c1-22(2)13-10-14-23(3)15-11-16-24(4)17-12-18-25(5)29-27(28)21-26-19-8-6-7-9-20-26/h13,15,17,25-26H,6-12,14,16,18-21H2,1-5H3/b23-15+,24-17+
InChIKeyYPDDVXRWSFYHCY-LRMXHFNYSA-N
MW402.66 g/mol
LogP8.48
Rot. Bonds12

About [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate

[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate (PubChem CID 149399642) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate.

Molecular Properties

Compound Name[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate
PubChem CID149399642
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)OC(=O)CC1CCCCCC1
InChIInChI=1S/C27H46O2/c1-22(2)13-10-14-23(3)15-11-16-24(4)17-12-18-25(5)29-27(28)21-26-19-8-6-7-9-20-26/h13,15,17,25-26H,6-12,14,16,18-21H2,1-5H3/b23-15+,24-17+
InChIKeyYPDDVXRWSFYHCY-LRMXHFNYSA-N
XLogP8.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate with MolForge

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Related Compounds

[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cyclohexylacetate
CID 148829427
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] N-cyclohexylcarbamate
CID 89476445
[(5E)-6,10-dimethylundeca-5,9-dien-2-yl] propanoate
CID 6391709
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 3-methylbutanoate
CID 146825846
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate
CID 147657176
(5E,9E)-1-[bis[(2-cyclohexylacetyl)oxymethoxy]phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid
CID 10604896
6-methylhept-5-en-2-yl propanoate
CID 3020294
[(5E,9E)-11-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl] acetate
CID 11043303
5-(6-methylhept-5-en-2-yloxy)-5-oxopentanoic acid
CID 86071401
tricyclohexyl(3,7,11-trimethyldodeca-2,6,10-trienyl)phosphanium bromide
CID 160956477
methyl (5E,9E)-11-cyclohexyl-6,10-dimethyl-2-methylideneundeca-5,9-dienoate
CID 155213089
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589

Frequently Asked Questions

What is the IUPAC name of [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate?
The IUPAC name of [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate (CID 149399642) is [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate.
What is the SMILES notation for [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate?
The canonical SMILES for [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)OC(=O)CC1CCCCCC1.
What is the InChIKey of [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate?
The InChIKey is YPDDVXRWSFYHCY-LRMXHFNYSA-N. The full InChI is InChI=1S/C27H46O2/c1-22(2)13-10-14-23(3)15-11-16-24(4)17-12-18-25(5)29-27(28)21-26-19-8-6-7-9-20-26/h13,15,17,25-26H,6-12,14,16,18-21H2,1-5H3/b23-15+,24-17+.
What are the key properties of [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate?
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate has a molecular weight of 402.66 g/mol, XLogP of 8.48, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate is sourced from PubChem (CID 149399642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).