2-(7-methyloctyl)benzoic acid;3,5,5-trimethylhexyl benzoate

C32H48O4 — CID 159566327

IUPAC2-(7-methyloctyl)benzoic acid;3,5,5-trimethylhexyl benzoate
SMILESCC(C)CCCCCCc1ccccc1C(=O)O.CC(CCOC(=O)c1ccccc1)CC(C)(C)C
InChIInChI=1S/2C16H24O2/c1-13(12-16(2,3)4)10-11-18-15(17)14-8-6-5-7-9-14;1-13(2)9-5-3-4-6-10-14-11-7-8-12-15(14)16(17)18/h5-9,13H,10-12H2,1-4H3;7-8,11-13H,3-6,9-10H2,1-2H3,(H,17,18)
InChIKeyMHFZPNRJYVDSBB-UHFFFAOYSA-N
MW496.73 g/mol
LogP8.84
Rot. Bonds13

About 2-(7-methyloctyl)benzoic acid;3,5,5-trimethylhexyl benzoate

2-(7-methyloctyl)benzoic acid;3,5,5-trimethylhexyl benzoate (PubChem CID 159566327) has the molecular formula C32H48O4 and a molecular weight of 496.73 g/mol. Its IUPAC name is 2-(7-methyloctyl)benzoic acid;3,5,5-trimethylhexyl benzoate.

Molecular Properties

Compound Name2-(7-methyloctyl)benzoic acid;3,5,5-trimethylhexyl benzoate
PubChem CID159566327
Molecular FormulaC32H48O4
Molecular Weight496.73 g/mol
Exact Mass496.36
IUPAC Name2-(7-methyloctyl)benzoic acid;3,5,5-trimethylhexyl benzoate
SMILESCC(C)CCCCCCc1ccccc1C(=O)O.CC(CCOC(=O)c1ccccc1)CC(C)(C)C
InChIInChI=1S/2C16H24O2/c1-13(12-16(2,3)4)10-11-18-15(17)14-8-6-5-7-9-14;1-13(2)9-5-3-4-6-10-14-11-7-8-12-15(14)16(17)18/h5-9,13H,10-12H2,1-4H3;7-8,11-13H,3-6,9-10H2,1-2H3,(H,17,18)
InChIKeyMHFZPNRJYVDSBB-UHFFFAOYSA-N
XLogP8.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methylheptyl)benzoic acid
CID 23133407
2-(5-methylhexyl)benzoic acid
CID 122392323
2-(3,5,5-trimethylhexyl)benzoic acid
CID 22925364
14-methylpentadecyl benzoate
CID 141181298
2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid
CID 175853435
3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid
CID 175955108
butyl benzoate;2-butylbenzoic acid
CID 159034222
2-(7-methyloctoxy)ethyl 2-butylbenzoate
CID 140608631
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid
CID 160726313
2-(3-methylbutoxy)ethyl benzoate
CID 140608731

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyloctyl)benzoic acid;3,5,5-trimethylhexyl benzoate?
The IUPAC name of 2-(7-methyloctyl)benzoic acid;3,5,5-trimethylhexyl benzoate (CID 159566327) is 2-(7-methyloctyl)benzoic acid;3,5,5-trimethylhexyl benzoate.
What is the SMILES notation for 2-(7-methyloctyl)benzoic acid;3,5,5-trimethylhexyl benzoate?
The canonical SMILES for 2-(7-methyloctyl)benzoic acid;3,5,5-trimethylhexyl benzoate is CC(C)CCCCCCc1ccccc1C(=O)O.CC(CCOC(=O)c1ccccc1)CC(C)(C)C.
What is the InChIKey of 2-(7-methyloctyl)benzoic acid;3,5,5-trimethylhexyl benzoate?
The InChIKey is MHFZPNRJYVDSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H24O2/c1-13(12-16(2,3)4)10-11-18-15(17)14-8-6-5-7-9-14;1-13(2)9-5-3-4-6-10-14-11-7-8-12-15(14)16(17)18/h5-9,13H,10-12H2,1-4H3;7-8,11-13H,3-6,9-10H2,1-2H3,(H,17,18).
What are the key properties of 2-(7-methyloctyl)benzoic acid;3,5,5-trimethylhexyl benzoate?
2-(7-methyloctyl)benzoic acid;3,5,5-trimethylhexyl benzoate has a molecular weight of 496.73 g/mol, XLogP of 8.84, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyloctyl)benzoic acid;3,5,5-trimethylhexyl benzoate is sourced from PubChem (CID 159566327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).