methyl 5,12-dimethylpentadeca-8,10-dien-6,14-diynoate

C18H24O2 — CID 72524026

IUPACmethyl 5,12-dimethylpentadeca-8,10-dien-6,14-diynoate
SMILESC#CCC(C)C=CC=CC#CC(C)CCCC(=O)OC
InChIInChI=1S/C18H24O2/c1-5-11-16(2)12-8-6-7-9-13-17(3)14-10-15-18(19)20-4/h1,6-8,12,16-17H,10-11,14-15H2,2-4H3
InChIKeyMMELYUQLTNTHAZ-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.74
Rot. Bonds7

About methyl 5,12-dimethylpentadeca-8,10-dien-6,14-diynoate

methyl 5,12-dimethylpentadeca-8,10-dien-6,14-diynoate (PubChem CID 72524026) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is methyl 5,12-dimethylpentadeca-8,10-dien-6,14-diynoate.

Molecular Properties

Compound Namemethyl 5,12-dimethylpentadeca-8,10-dien-6,14-diynoate
PubChem CID72524026
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Namemethyl 5,12-dimethylpentadeca-8,10-dien-6,14-diynoate
SMILESC#CCC(C)C=CC=CC#CC(C)CCCC(=O)OC
InChIInChI=1S/C18H24O2/c1-5-11-16(2)12-8-6-7-9-13-17(3)14-10-15-18(19)20-4/h1,6-8,12,16-17H,10-11,14-15H2,2-4H3
InChIKeyMMELYUQLTNTHAZ-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.74
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 5,12-dimethylpentadeca-8,10-dien-6,14-diynoate?
The IUPAC name of methyl 5,12-dimethylpentadeca-8,10-dien-6,14-diynoate (CID 72524026) is methyl 5,12-dimethylpentadeca-8,10-dien-6,14-diynoate.
What is the SMILES notation for methyl 5,12-dimethylpentadeca-8,10-dien-6,14-diynoate?
The canonical SMILES for methyl 5,12-dimethylpentadeca-8,10-dien-6,14-diynoate is C#CCC(C)C=CC=CC#CC(C)CCCC(=O)OC.
What is the InChIKey of methyl 5,12-dimethylpentadeca-8,10-dien-6,14-diynoate?
The InChIKey is MMELYUQLTNTHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-5-11-16(2)12-8-6-7-9-13-17(3)14-10-15-18(19)20-4/h1,6-8,12,16-17H,10-11,14-15H2,2-4H3.
What are the key properties of methyl 5,12-dimethylpentadeca-8,10-dien-6,14-diynoate?
methyl 5,12-dimethylpentadeca-8,10-dien-6,14-diynoate has a molecular weight of 272.39 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,12-dimethylpentadeca-8,10-dien-6,14-diynoate is sourced from PubChem (CID 72524026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).