10-methylundecyl octadec-9-enoate

C30H58O2 — CID 54249293

IUPAC10-methylundecyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCCCCCCCCC(C)C
InChIInChI=1S/C30H58O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30(31)32-28-25-22-19-16-17-20-23-26-29(2)3/h11-12,29H,4-10,13-28H2,1-3H3
InChIKeyQVPGEYIXDXUQNJ-UHFFFAOYSA-N
MW450.79 g/mol
LogP10.34
Rot. Bonds25

About 10-methylundecyl octadec-9-enoate

10-methylundecyl octadec-9-enoate (PubChem CID 54249293) has the molecular formula C30H58O2 and a molecular weight of 450.79 g/mol. Its IUPAC name is 10-methylundecyl octadec-9-enoate.

Molecular Properties

Compound Name10-methylundecyl octadec-9-enoate
PubChem CID54249293
Molecular FormulaC30H58O2
Molecular Weight450.79 g/mol
Exact Mass450.44
IUPAC Name10-methylundecyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCCCCCCCCC(C)C
InChIInChI=1S/C30H58O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30(31)32-28-25-22-19-16-17-20-23-26-29(2)3/h11-12,29H,4-10,13-28H2,1-3H3
InChIKeyQVPGEYIXDXUQNJ-UHFFFAOYSA-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

38-methylnonatriacontyl icos-13-enoate
CID 170564197
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
27-methyloctacosyl (Z)-octadec-9-enoate
CID 166098380
32-methyltritriacontyl (Z)-octadec-9-enoate
CID 170564115
34-methylpentatriacontyl docos-13-enoate
CID 166098371
15-methylhexadecyl icos-13-enoate
CID 166098140
[(Z)-octadec-9-enyl] 6-methylheptanoate
CID 139815418
38-methylnonatriacontyl docos-13-enoate
CID 170564367

Frequently Asked Questions

What is the IUPAC name of 10-methylundecyl octadec-9-enoate?
The IUPAC name of 10-methylundecyl octadec-9-enoate (CID 54249293) is 10-methylundecyl octadec-9-enoate.
What is the SMILES notation for 10-methylundecyl octadec-9-enoate?
The canonical SMILES for 10-methylundecyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCCCCCCCCCC(C)C.
What is the InChIKey of 10-methylundecyl octadec-9-enoate?
The InChIKey is QVPGEYIXDXUQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30(31)32-28-25-22-19-16-17-20-23-26-29(2)3/h11-12,29H,4-10,13-28H2,1-3H3.
What are the key properties of 10-methylundecyl octadec-9-enoate?
10-methylundecyl octadec-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 10-methylundecyl octadec-9-enoate is sourced from PubChem (CID 54249293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).