13-methyltetradecyl tetradec-9-enoate

C29H56O2 — CID 174214919

IUPAC13-methyltetradecyl tetradec-9-enoate
SMILESCCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCC(C)C
InChIInChI=1S/C29H56O2/c1-4-5-6-7-8-9-10-14-17-20-23-26-29(30)31-27-24-21-18-15-12-11-13-16-19-22-25-28(2)3/h7-8,28H,4-6,9-27H2,1-3H3
InChIKeyNHMJNWJIZAYJTH-UHFFFAOYSA-N
MW436.77 g/mol
LogP9.95
Rot. Bonds24

About 13-methyltetradecyl tetradec-9-enoate

13-methyltetradecyl tetradec-9-enoate (PubChem CID 174214919) has the molecular formula C29H56O2 and a molecular weight of 436.77 g/mol. Its IUPAC name is 13-methyltetradecyl tetradec-9-enoate.

Molecular Properties

Compound Name13-methyltetradecyl tetradec-9-enoate
PubChem CID174214919
Molecular FormulaC29H56O2
Molecular Weight436.77 g/mol
Exact Mass436.43
IUPAC Name13-methyltetradecyl tetradec-9-enoate
SMILESCCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCC(C)C
InChIInChI=1S/C29H56O2/c1-4-5-6-7-8-9-10-14-17-20-23-26-29(30)31-27-24-21-18-15-12-11-13-16-19-22-25-28(2)3/h7-8,28H,4-6,9-27H2,1-3H3
InChIKeyNHMJNWJIZAYJTH-UHFFFAOYSA-N
XLogP9.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.77
LogP ≤ 59.95
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
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
38-methylnonatriacontyl icos-13-enoate
CID 170564197

Frequently Asked Questions

What is the IUPAC name of 13-methyltetradecyl tetradec-9-enoate?
The IUPAC name of 13-methyltetradecyl tetradec-9-enoate (CID 174214919) is 13-methyltetradecyl tetradec-9-enoate.
What is the SMILES notation for 13-methyltetradecyl tetradec-9-enoate?
The canonical SMILES for 13-methyltetradecyl tetradec-9-enoate is CCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCC(C)C.
What is the InChIKey of 13-methyltetradecyl tetradec-9-enoate?
The InChIKey is NHMJNWJIZAYJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O2/c1-4-5-6-7-8-9-10-14-17-20-23-26-29(30)31-27-24-21-18-15-12-11-13-16-19-22-25-28(2)3/h7-8,28H,4-6,9-27H2,1-3H3.
What are the key properties of 13-methyltetradecyl tetradec-9-enoate?
13-methyltetradecyl tetradec-9-enoate has a molecular weight of 436.77 g/mol, XLogP of 9.95, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyltetradecyl tetradec-9-enoate is sourced from PubChem (CID 174214919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).