13,14-dimethyloctacosanedioic acid

C30H58O4 — CID 57495473

IUPAC13,14-dimethyloctacosanedioic acid
SMILESCC(CCCCCCCCCCCCCC(=O)O)C(C)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C30H58O4/c1-27(23-19-15-11-7-4-3-5-9-13-17-21-25-29(31)32)28(2)24-20-16-12-8-6-10-14-18-22-26-30(33)34/h27-28H,3-26H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyBWSMSGXFEDFDNR-UHFFFAOYSA-N
MW482.79 g/mol
LogP9.79
Rot. Bonds27

About 13,14-dimethyloctacosanedioic acid

13,14-dimethyloctacosanedioic acid (PubChem CID 57495473) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is 13,14-dimethyloctacosanedioic acid.

Molecular Properties

Compound Name13,14-dimethyloctacosanedioic acid
PubChem CID57495473
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Name13,14-dimethyloctacosanedioic acid
SMILESCC(CCCCCCCCCCCCCC(=O)O)C(C)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C30H58O4/c1-27(23-19-15-11-7-4-3-5-9-13-17-21-25-29(31)32)28(2)24-20-16-12-8-6-10-14-18-22-26-30(33)34/h27-28H,3-26H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyBWSMSGXFEDFDNR-UHFFFAOYSA-N
XLogP9.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 59.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13,14-dimethyloctacosanedioic acid?
The IUPAC name of 13,14-dimethyloctacosanedioic acid (CID 57495473) is 13,14-dimethyloctacosanedioic acid.
What is the SMILES notation for 13,14-dimethyloctacosanedioic acid?
The canonical SMILES for 13,14-dimethyloctacosanedioic acid is CC(CCCCCCCCCCCCCC(=O)O)C(C)CCCCCCCCCCCC(=O)O.
What is the InChIKey of 13,14-dimethyloctacosanedioic acid?
The InChIKey is BWSMSGXFEDFDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-27(23-19-15-11-7-4-3-5-9-13-17-21-25-29(31)32)28(2)24-20-16-12-8-6-10-14-18-22-26-30(33)34/h27-28H,3-26H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 13,14-dimethyloctacosanedioic acid?
13,14-dimethyloctacosanedioic acid has a molecular weight of 482.79 g/mol, XLogP of 9.79, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14-dimethyloctacosanedioic acid is sourced from PubChem (CID 57495473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).