4-methylpentyl tetradec-9-enoate

C20H38O2 — CID 123622343

IUPAC4-methylpentyl tetradec-9-enoate
SMILESCCCCC=CCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C20H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-17-20(21)22-18-15-16-19(2)3/h7-8,19H,4-6,9-18H2,1-3H3
InChIKeyQKHUMYODDWCZBG-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.44
Rot. Bonds15

About 4-methylpentyl tetradec-9-enoate

4-methylpentyl tetradec-9-enoate (PubChem CID 123622343) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 4-methylpentyl tetradec-9-enoate.

Molecular Properties

Compound Name4-methylpentyl tetradec-9-enoate
PubChem CID123622343
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name4-methylpentyl tetradec-9-enoate
SMILESCCCCC=CCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C20H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-17-20(21)22-18-15-16-19(2)3/h7-8,19H,4-6,9-18H2,1-3H3
InChIKeyQKHUMYODDWCZBG-UHFFFAOYSA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.44
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'}

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Related Compounds

15-methylhexadecyl tetradec-9-enoate
CID 174214835
17-methyloctadecyl tetradec-9-enoate
CID 174214768
15-methylhexadecyl (Z)-tetradec-9-enoate
CID 166098405
13-methyltetradecyl tetradec-9-enoate
CID 174214919
30-methylhentriacontyl tetradec-9-enoate
CID 174214830
10-methylundecyl octadec-9-enoate
CID 54249293
27-methyloctacosyl (Z)-octadec-9-enoate
CID 166098380
6-methylheptyl (Z)-hexadec-9-enoate
CID 141240079
33-methyltetratriacontyl tetracos-15-enoate
CID 166097594
32-methyltritriacontyl icos-11-enoate
CID 170564105
35-methylhexatriacontyl icos-13-enoate
CID 170564229
39-methyltetracontyl (Z)-hexadec-9-enoate
CID 166097674

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl tetradec-9-enoate?
The IUPAC name of 4-methylpentyl tetradec-9-enoate (CID 123622343) is 4-methylpentyl tetradec-9-enoate.
What is the SMILES notation for 4-methylpentyl tetradec-9-enoate?
The canonical SMILES for 4-methylpentyl tetradec-9-enoate is CCCCC=CCCCCCCCC(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl tetradec-9-enoate?
The InChIKey is QKHUMYODDWCZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-17-20(21)22-18-15-16-19(2)3/h7-8,19H,4-6,9-18H2,1-3H3.
What are the key properties of 4-methylpentyl tetradec-9-enoate?
4-methylpentyl tetradec-9-enoate has a molecular weight of 310.52 g/mol, XLogP of 6.44, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl tetradec-9-enoate is sourced from PubChem (CID 123622343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).