13-methoxycarbonyl-15-methyl-13-(2-methylpropyl)hexadecanoic acid

C23H44O4 — CID 89462587

IUPAC13-methoxycarbonyl-15-methyl-13-(2-methylpropyl)hexadecanoic acid
SMILESCOC(=O)C(CCCCCCCCCCCC(=O)O)(CC(C)C)CC(C)C
InChIInChI=1S/C23H44O4/c1-19(2)17-23(18-20(3)4,22(26)27-5)16-14-12-10-8-6-7-9-11-13-15-21(24)25/h19-20H,6-18H2,1-5H3,(H,24,25)
InChIKeyLJISLAQIHJLPIH-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.61
Rot. Bonds17

About 13-methoxycarbonyl-15-methyl-13-(2-methylpropyl)hexadecanoic acid

13-methoxycarbonyl-15-methyl-13-(2-methylpropyl)hexadecanoic acid (PubChem CID 89462587) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 13-methoxycarbonyl-15-methyl-13-(2-methylpropyl)hexadecanoic acid.

Molecular Properties

Compound Name13-methoxycarbonyl-15-methyl-13-(2-methylpropyl)hexadecanoic acid
PubChem CID89462587
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name13-methoxycarbonyl-15-methyl-13-(2-methylpropyl)hexadecanoic acid
SMILESCOC(=O)C(CCCCCCCCCCCC(=O)O)(CC(C)C)CC(C)C
InChIInChI=1S/C23H44O4/c1-19(2)17-23(18-20(3)4,22(26)27-5)16-14-12-10-8-6-7-9-11-13-15-21(24)25/h19-20H,6-18H2,1-5H3,(H,24,25)
InChIKeyLJISLAQIHJLPIH-UHFFFAOYSA-N
XLogP6.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-methoxy-8,8-dimethyl-9-oxononanoic acid
CID 156679792
5-methoxycarbonyl-3,5-dimethyltridecanedioic acid
CID 86016551
4,6-bis(methoxycarbonyl)-2,4,6-trimethyldodecanedioic acid
CID 21185462
2,2-bis(8-methylnonyl)nonanedioic acid
CID 19001151
2,2-bis(10-methylundecyl)hexanedioic acid
CID 88541306
2,2-bis(6-methylheptyl)hexanedioic acid
CID 18785345
methoxymethane;16-methylheptadecanoic acid
CID 175921970
2,2-bis(2-ethylbutyl)dodecanedioic acid
CID 87567493
7,7,14-trimethylpentadecanoic acid
CID 91490028
6,6-dimethylheptanoic acid;7-methyloctanoic acid
CID 158485923
19-ethoxycarbonyl-19-octylheptacosanoic acid
CID 89462870
2,2-di(docosyl)nonanedioic acid
CID 88541334

Frequently Asked Questions

What is the IUPAC name of 13-methoxycarbonyl-15-methyl-13-(2-methylpropyl)hexadecanoic acid?
The IUPAC name of 13-methoxycarbonyl-15-methyl-13-(2-methylpropyl)hexadecanoic acid (CID 89462587) is 13-methoxycarbonyl-15-methyl-13-(2-methylpropyl)hexadecanoic acid.
What is the SMILES notation for 13-methoxycarbonyl-15-methyl-13-(2-methylpropyl)hexadecanoic acid?
The canonical SMILES for 13-methoxycarbonyl-15-methyl-13-(2-methylpropyl)hexadecanoic acid is COC(=O)C(CCCCCCCCCCCC(=O)O)(CC(C)C)CC(C)C.
What is the InChIKey of 13-methoxycarbonyl-15-methyl-13-(2-methylpropyl)hexadecanoic acid?
The InChIKey is LJISLAQIHJLPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-19(2)17-23(18-20(3)4,22(26)27-5)16-14-12-10-8-6-7-9-11-13-15-21(24)25/h19-20H,6-18H2,1-5H3,(H,24,25).
What are the key properties of 13-methoxycarbonyl-15-methyl-13-(2-methylpropyl)hexadecanoic acid?
13-methoxycarbonyl-15-methyl-13-(2-methylpropyl)hexadecanoic acid has a molecular weight of 384.60 g/mol, XLogP of 6.61, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methoxycarbonyl-15-methyl-13-(2-methylpropyl)hexadecanoic acid is sourced from PubChem (CID 89462587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).