12-methyltridecyl 4-methylpentanoate

C20H40O2 — CID 175056359

IUPAC12-methyltridecyl 4-methylpentanoate
SMILESCC(C)CCCCCCCCCCCOC(=O)CCC(C)C
InChIInChI=1S/C20H40O2/c1-18(2)14-12-10-8-6-5-7-9-11-13-17-22-20(21)16-15-19(3)4/h18-19H,5-17H2,1-4H3
InChIKeyIYPKGLFGQXUPBN-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.52
Rot. Bonds15

About 12-methyltridecyl 4-methylpentanoate

12-methyltridecyl 4-methylpentanoate (PubChem CID 175056359) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 12-methyltridecyl 4-methylpentanoate.

Molecular Properties

Compound Name12-methyltridecyl 4-methylpentanoate
PubChem CID175056359
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name12-methyltridecyl 4-methylpentanoate
SMILESCC(C)CCCCCCCCCCCOC(=O)CCC(C)C
InChIInChI=1S/C20H40O2/c1-18(2)14-12-10-8-6-5-7-9-11-13-17-22-20(21)16-15-19(3)4/h18-19H,5-17H2,1-4H3
InChIKeyIYPKGLFGQXUPBN-UHFFFAOYSA-N
XLogP6.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

15-methylhexadecyl 4-methylpentanoate
CID 175048377
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(18-methylnonadecyl) dodecanedioate
CID 57370184

Frequently Asked Questions

What is the IUPAC name of 12-methyltridecyl 4-methylpentanoate?
The IUPAC name of 12-methyltridecyl 4-methylpentanoate (CID 175056359) is 12-methyltridecyl 4-methylpentanoate.
What is the SMILES notation for 12-methyltridecyl 4-methylpentanoate?
The canonical SMILES for 12-methyltridecyl 4-methylpentanoate is CC(C)CCCCCCCCCCCOC(=O)CCC(C)C.
What is the InChIKey of 12-methyltridecyl 4-methylpentanoate?
The InChIKey is IYPKGLFGQXUPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-18(2)14-12-10-8-6-5-7-9-11-13-17-22-20(21)16-15-19(3)4/h18-19H,5-17H2,1-4H3.
What are the key properties of 12-methyltridecyl 4-methylpentanoate?
12-methyltridecyl 4-methylpentanoate has a molecular weight of 312.54 g/mol, XLogP of 6.52, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyltridecyl 4-methylpentanoate is sourced from PubChem (CID 175056359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).