7-methyloctadecanoic acid;8-methyloctadecanoic acid

C38H76O4 — CID 157148422

IUPAC7-methyloctadecanoic acid;8-methyloctadecanoic acid
SMILESCCCCCCCCCCC(C)CCCCCCC(=O)O.CCCCCCCCCCCC(C)CCCCCC(=O)O
InChIInChI=1S/2C19H38O2/c1-3-4-5-6-7-8-9-12-15-18(2)16-13-10-11-14-17-19(20)21;1-3-4-5-6-7-8-9-10-12-15-18(2)16-13-11-14-17-19(20)21/h2*18H,3-17H2,1-2H3,(H,20,21)
InChIKeyAKYZNTYQMRHBLO-UHFFFAOYSA-N
MW597.02 g/mol
LogP13.16
Rot. Bonds32

About 7-methyloctadecanoic acid;8-methyloctadecanoic acid

7-methyloctadecanoic acid;8-methyloctadecanoic acid (PubChem CID 157148422) has the molecular formula C38H76O4 and a molecular weight of 597.02 g/mol. Its IUPAC name is 7-methyloctadecanoic acid;8-methyloctadecanoic acid.

Molecular Properties

Compound Name7-methyloctadecanoic acid;8-methyloctadecanoic acid
PubChem CID157148422
Molecular FormulaC38H76O4
Molecular Weight597.02 g/mol
Exact Mass596.57
IUPAC Name7-methyloctadecanoic acid;8-methyloctadecanoic acid
SMILESCCCCCCCCCCC(C)CCCCCCC(=O)O.CCCCCCCCCCCC(C)CCCCCC(=O)O
InChIInChI=1S/2C19H38O2/c1-3-4-5-6-7-8-9-12-15-18(2)16-13-10-11-14-17-19(20)21;1-3-4-5-6-7-8-9-10-12-15-18(2)16-13-11-14-17-19(20)21/h2*18H,3-17H2,1-2H3,(H,20,21)
InChIKeyAKYZNTYQMRHBLO-UHFFFAOYSA-N
XLogP13.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.02
LogP ≤ 513.16
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

(11S)-11-methylhexadecanoic acid
CID 162980930
8-methylhexadecanoic acid
CID 5312298
11-methylnonadecanoic acid
CID 52921772
(6S)-6-methyltetradecanoic acid
CID 95858653
12-methylicosanoic acid
CID 15736271
9-methylpentadecanoic acid
CID 22251894
(10R)-10-methylheptadecanoic acid
CID 124527302
9-methylhexadecanoic acid
CID 5312299
ethane-1,2-diol;12-methyloctadecanoic acid
CID 174615141
8-hydroxypentadecanoic acid;11-methylhenicosane
CID 175544525
4-methyloctanoic acid;nonanoic acid
CID 161166549
4-methyltetradecanoic acid
CID 23454322

Frequently Asked Questions

What is the IUPAC name of 7-methyloctadecanoic acid;8-methyloctadecanoic acid?
The IUPAC name of 7-methyloctadecanoic acid;8-methyloctadecanoic acid (CID 157148422) is 7-methyloctadecanoic acid;8-methyloctadecanoic acid.
What is the SMILES notation for 7-methyloctadecanoic acid;8-methyloctadecanoic acid?
The canonical SMILES for 7-methyloctadecanoic acid;8-methyloctadecanoic acid is CCCCCCCCCCC(C)CCCCCCC(=O)O.CCCCCCCCCCCC(C)CCCCCC(=O)O.
What is the InChIKey of 7-methyloctadecanoic acid;8-methyloctadecanoic acid?
The InChIKey is AKYZNTYQMRHBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H38O2/c1-3-4-5-6-7-8-9-12-15-18(2)16-13-10-11-14-17-19(20)21;1-3-4-5-6-7-8-9-10-12-15-18(2)16-13-11-14-17-19(20)21/h2*18H,3-17H2,1-2H3,(H,20,21).
What are the key properties of 7-methyloctadecanoic acid;8-methyloctadecanoic acid?
7-methyloctadecanoic acid;8-methyloctadecanoic acid has a molecular weight of 597.02 g/mol, XLogP of 13.16, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloctadecanoic acid;8-methyloctadecanoic acid is sourced from PubChem (CID 157148422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).