methyl 5,7,12-trimethylheptadeca-6,8,10-trien-14-ynoate

C21H32O2 — CID 91452572

IUPACmethyl 5,7,12-trimethylheptadeca-6,8,10-trien-14-ynoate
SMILESCCC#CCC(C)C=CC=CC(C)=CC(C)CCCC(=O)OC
InChIInChI=1S/C21H32O2/c1-6-7-8-12-18(2)13-9-10-14-19(3)17-20(4)15-11-16-21(22)23-5/h9-10,13-14,17-18,20H,6,11-12,15-16H2,1-5H3
InChIKeySNDXQLOXTJSCLY-UHFFFAOYSA-N
MW316.49 g/mol
LogP5.46
Rot. Bonds9

About methyl 5,7,12-trimethylheptadeca-6,8,10-trien-14-ynoate

methyl 5,7,12-trimethylheptadeca-6,8,10-trien-14-ynoate (PubChem CID 91452572) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is methyl 5,7,12-trimethylheptadeca-6,8,10-trien-14-ynoate.

Molecular Properties

Compound Namemethyl 5,7,12-trimethylheptadeca-6,8,10-trien-14-ynoate
PubChem CID91452572
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Namemethyl 5,7,12-trimethylheptadeca-6,8,10-trien-14-ynoate
SMILESCCC#CCC(C)C=CC=CC(C)=CC(C)CCCC(=O)OC
InChIInChI=1S/C21H32O2/c1-6-7-8-12-18(2)13-9-10-14-19(3)17-20(4)15-11-16-21(22)23-5/h9-10,13-14,17-18,20H,6,11-12,15-16H2,1-5H3
InChIKeySNDXQLOXTJSCLY-UHFFFAOYSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5,7,12-trimethylheptadeca-6,8,10-trien-14-ynoate?
The IUPAC name of methyl 5,7,12-trimethylheptadeca-6,8,10-trien-14-ynoate (CID 91452572) is methyl 5,7,12-trimethylheptadeca-6,8,10-trien-14-ynoate.
What is the SMILES notation for methyl 5,7,12-trimethylheptadeca-6,8,10-trien-14-ynoate?
The canonical SMILES for methyl 5,7,12-trimethylheptadeca-6,8,10-trien-14-ynoate is CCC#CCC(C)C=CC=CC(C)=CC(C)CCCC(=O)OC.
What is the InChIKey of methyl 5,7,12-trimethylheptadeca-6,8,10-trien-14-ynoate?
The InChIKey is SNDXQLOXTJSCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-6-7-8-12-18(2)13-9-10-14-19(3)17-20(4)15-11-16-21(22)23-5/h9-10,13-14,17-18,20H,6,11-12,15-16H2,1-5H3.
What are the key properties of methyl 5,7,12-trimethylheptadeca-6,8,10-trien-14-ynoate?
methyl 5,7,12-trimethylheptadeca-6,8,10-trien-14-ynoate has a molecular weight of 316.49 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,7,12-trimethylheptadeca-6,8,10-trien-14-ynoate is sourced from PubChem (CID 91452572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).