11-methyltridecyl (Z)-hexadec-9-enoate

C30H58O2 — CID 166097996

IUPAC11-methyltridecyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCC(C)CC
InChIInChI=1S/C30H58O2/c1-4-6-7-8-9-10-11-12-13-14-18-21-24-27-30(31)32-28-25-22-19-16-15-17-20-23-26-29(3)5-2/h10-11,29H,4-9,12-28H2,1-3H3/b11-10-
InChIKeyIYYGHADHGWUOCR-KHPPLWFESA-N
MW450.79 g/mol
LogP10.34
Rot. Bonds25

About 11-methyltridecyl (Z)-hexadec-9-enoate

11-methyltridecyl (Z)-hexadec-9-enoate (PubChem CID 166097996) has the molecular formula C30H58O2 and a molecular weight of 450.79 g/mol. Its IUPAC name is 11-methyltridecyl (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name11-methyltridecyl (Z)-hexadec-9-enoate
PubChem CID166097996
Molecular FormulaC30H58O2
Molecular Weight450.79 g/mol
Exact Mass450.44
IUPAC Name11-methyltridecyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCC(C)CC
InChIInChI=1S/C30H58O2/c1-4-6-7-8-9-10-11-12-13-14-18-21-24-27-30(31)32-28-25-22-19-16-15-17-20-23-26-29(3)5-2/h10-11,29H,4-9,12-28H2,1-3H3/b11-10-
InChIKeyIYYGHADHGWUOCR-KHPPLWFESA-N
XLogP10.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.79
LogP ≤ 510.34
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

14-methylhexadecyl (E)-docos-13-enoate
CID 166098058
15-methylheptadecyl (Z)-octadec-9-enoate
CID 166098449
16-methyloctadecyl tetracos-15-enoate
CID 166098386
19-methylhenicosyl (Z)-hexadec-9-enoate
CID 166098327
17-methylnonadecyl docos-13-enoate
CID 166097923
29-methylhentriacontyl (Z)-hexadec-9-enoate
CID 166098141
28-methyltriacontyl (Z)-tetradec-9-enoate
CID 166098384
31-methyltritriacontyl tetradec-9-enoate
CID 174214800
15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098544
hexadecyl 12-methyltetradecanoate
CID 134812024
tricosyl 12-methyltetradecanoate
CID 134812031
27-methyloctacosyl (Z)-octadec-9-enoate
CID 166098380

Frequently Asked Questions

What is the IUPAC name of 11-methyltridecyl (Z)-hexadec-9-enoate?
The IUPAC name of 11-methyltridecyl (Z)-hexadec-9-enoate (CID 166097996) is 11-methyltridecyl (Z)-hexadec-9-enoate.
What is the SMILES notation for 11-methyltridecyl (Z)-hexadec-9-enoate?
The canonical SMILES for 11-methyltridecyl (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCC(C)CC.
What is the InChIKey of 11-methyltridecyl (Z)-hexadec-9-enoate?
The InChIKey is IYYGHADHGWUOCR-KHPPLWFESA-N. The full InChI is InChI=1S/C30H58O2/c1-4-6-7-8-9-10-11-12-13-14-18-21-24-27-30(31)32-28-25-22-19-16-15-17-20-23-26-29(3)5-2/h10-11,29H,4-9,12-28H2,1-3H3/b11-10-.
What are the key properties of 11-methyltridecyl (Z)-hexadec-9-enoate?
11-methyltridecyl (Z)-hexadec-9-enoate has a molecular weight of 450.79 g/mol, XLogP of 10.34, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyltridecyl (Z)-hexadec-9-enoate is sourced from PubChem (CID 166097996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).