2,4-dimethyl-6-octylbenzoic acid

C17H26O2 — CID 19963890

IUPAC2,4-dimethyl-6-octylbenzoic acid
SMILESCCCCCCCCc1cc(C)cc(C)c1C(=O)O
InChIInChI=1S/C17H26O2/c1-4-5-6-7-8-9-10-15-12-13(2)11-14(3)16(15)17(18)19/h11-12H,4-10H2,1-3H3,(H,18,19)
InChIKeyRCOKPARXTAFYQL-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.90
Rot. Bonds8

About 2,4-dimethyl-6-octylbenzoic acid

2,4-dimethyl-6-octylbenzoic acid (PubChem CID 19963890) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 2,4-dimethyl-6-octylbenzoic acid.

Molecular Properties

Compound Name2,4-dimethyl-6-octylbenzoic acid
PubChem CID19963890
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name2,4-dimethyl-6-octylbenzoic acid
SMILESCCCCCCCCc1cc(C)cc(C)c1C(=O)O
InChIInChI=1S/C17H26O2/c1-4-5-6-7-8-9-10-15-12-13(2)11-14(3)16(15)17(18)19/h11-12H,4-10H2,1-3H3,(H,18,19)
InChIKeyRCOKPARXTAFYQL-UHFFFAOYSA-N
XLogP4.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 90943000
4-methyl-2-tetradecylbenzoic acid
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2-hexyl-4-methylbenzoic acid
CID 67543918
2-iodyl-3,5-dioctadecylbenzoic acid
CID 23357330
2,3-dihydroxy-5,6-dioctylbenzoic acid
CID 87859104
3,5-dioctylphthalic acid;pyridine
CID 174584296
4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid
CID 162956402
2-heptyl-1,3,5-trimethylbenzene
CID 91176517
2-hexadecyl-1,3,5-trimethylbenzene
CID 86119723
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
methanol;3,4,5-trihexylbenzoic acid
CID 18509998
2-chloro-4-methyl-6-propylbenzoic acid
CID 142472953

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-octylbenzoic acid?
The IUPAC name of 2,4-dimethyl-6-octylbenzoic acid (CID 19963890) is 2,4-dimethyl-6-octylbenzoic acid.
What is the SMILES notation for 2,4-dimethyl-6-octylbenzoic acid?
The canonical SMILES for 2,4-dimethyl-6-octylbenzoic acid is CCCCCCCCc1cc(C)cc(C)c1C(=O)O.
What is the InChIKey of 2,4-dimethyl-6-octylbenzoic acid?
The InChIKey is RCOKPARXTAFYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-4-5-6-7-8-9-10-15-12-13(2)11-14(3)16(15)17(18)19/h11-12H,4-10H2,1-3H3,(H,18,19).
What are the key properties of 2,4-dimethyl-6-octylbenzoic acid?
2,4-dimethyl-6-octylbenzoic acid has a molecular weight of 262.39 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-octylbenzoic acid is sourced from PubChem (CID 19963890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).