4-(6-methylheptyl)benzoic acid

C15H22O2 — CID 70349425

IUPAC4-(6-methylheptyl)benzoic acid
SMILESCC(C)CCCCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22O2/c1-12(2)6-4-3-5-7-13-8-10-14(11-9-13)15(16)17/h8-12H,3-7H2,1-2H3,(H,16,17)
InChIKeyBTCNMXNZDQVYPE-UHFFFAOYSA-N
MW234.34 g/mol
LogP4.14
Rot. Bonds7

About 4-(6-methylheptyl)benzoic acid

4-(6-methylheptyl)benzoic acid (PubChem CID 70349425) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-(6-methylheptyl)benzoic acid.

Molecular Properties

Compound Name4-(6-methylheptyl)benzoic acid
PubChem CID70349425
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name4-(6-methylheptyl)benzoic acid
SMILESCC(C)CCCCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22O2/c1-12(2)6-4-3-5-7-13-8-10-14(11-9-13)15(16)17/h8-12H,3-7H2,1-2H3,(H,16,17)
InChIKeyBTCNMXNZDQVYPE-UHFFFAOYSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.14
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

4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-[(5S)-5-methylnonyl]benzoic acid
CID 18641316
4-[1-(4-heptylphenyl)heptyl]benzoic acid
CID 67568318
1,4-bis(8-methylnonyl)benzene;phosphorous acid
CID 175244550
4-(6-hexoxyheptyl)benzoic acid
CID 139683133
2-hydroxy-5-(10-methylundecyl)benzoic acid
CID 22256247
4-(4-dodecylphenyl)benzoic acid
CID 3092136
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
1-(6-methylheptyl)-4-(2-methylpropyl)benzene
CID 140836779
4-(12-methyltridecylamino)benzoic acid
CID 21057297
4-[4-(4-methylhexyl)phenyl]benzoic acid
CID 19028475

Frequently Asked Questions

What is the IUPAC name of 4-(6-methylheptyl)benzoic acid?
The IUPAC name of 4-(6-methylheptyl)benzoic acid (CID 70349425) is 4-(6-methylheptyl)benzoic acid.
What is the SMILES notation for 4-(6-methylheptyl)benzoic acid?
The canonical SMILES for 4-(6-methylheptyl)benzoic acid is CC(C)CCCCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(6-methylheptyl)benzoic acid?
The InChIKey is BTCNMXNZDQVYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-12(2)6-4-3-5-7-13-8-10-14(11-9-13)15(16)17/h8-12H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 4-(6-methylheptyl)benzoic acid?
4-(6-methylheptyl)benzoic acid has a molecular weight of 234.34 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methylheptyl)benzoic acid is sourced from PubChem (CID 70349425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).