2-methylheptadecanoic acid;16-methylheptadecanoic acid

C36H72O4 — CID 158902500

IUPAC2-methylheptadecanoic acid;16-methylheptadecanoic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(C)C(=O)O
InChIInChI=1S/2C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20/h2*17H,3-16H2,1-2H3,(H,19,20)
InChIKeyJFPVGWPXCOMUSL-UHFFFAOYSA-N
MW568.97 g/mol
LogP12.38
Rot. Bonds30

About 2-methylheptadecanoic acid;16-methylheptadecanoic acid

2-methylheptadecanoic acid;16-methylheptadecanoic acid (PubChem CID 158902500) has the molecular formula C36H72O4 and a molecular weight of 568.97 g/mol. Its IUPAC name is 2-methylheptadecanoic acid;16-methylheptadecanoic acid.

Molecular Properties

Compound Name2-methylheptadecanoic acid;16-methylheptadecanoic acid
PubChem CID158902500
Molecular FormulaC36H72O4
Molecular Weight568.97 g/mol
Exact Mass568.54
IUPAC Name2-methylheptadecanoic acid;16-methylheptadecanoic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(C)C(=O)O
InChIInChI=1S/2C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20/h2*17H,3-16H2,1-2H3,(H,19,20)
InChIKeyJFPVGWPXCOMUSL-UHFFFAOYSA-N
XLogP12.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.97
LogP ≤ 512.38
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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Related Compounds

docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
7-methyloctanoic acid;nonanoic acid
CID 159973040
16-methylheptadecanoic acid;bis(octadecanoic acid)
CID 160563934
icosan-9-ol;16-methylheptadecanoic acid
CID 159681900
2-methylhenicosanedioic acid
CID 21286141
heptane;2-methylheptadecanoic acid
CID 175511035
4-methylpentanoic acid;octanoic acid
CID 88696485
2-methyloctanoic acid chloride
CID 86745562
2,11-dimethyldodecanoic acid
CID 22251841
16-methylheptadecanoic acid
CID 87200881
2,9-dimethyldecanoic acid
CID 22251838

Frequently Asked Questions

What is the IUPAC name of 2-methylheptadecanoic acid;16-methylheptadecanoic acid?
The IUPAC name of 2-methylheptadecanoic acid;16-methylheptadecanoic acid (CID 158902500) is 2-methylheptadecanoic acid;16-methylheptadecanoic acid.
What is the SMILES notation for 2-methylheptadecanoic acid;16-methylheptadecanoic acid?
The canonical SMILES for 2-methylheptadecanoic acid;16-methylheptadecanoic acid is CC(C)CCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(C)C(=O)O.
What is the InChIKey of 2-methylheptadecanoic acid;16-methylheptadecanoic acid?
The InChIKey is JFPVGWPXCOMUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20/h2*17H,3-16H2,1-2H3,(H,19,20).
What are the key properties of 2-methylheptadecanoic acid;16-methylheptadecanoic acid?
2-methylheptadecanoic acid;16-methylheptadecanoic acid has a molecular weight of 568.97 g/mol, XLogP of 12.38, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylheptadecanoic acid;16-methylheptadecanoic acid is sourced from PubChem (CID 158902500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).