2-(3,5-dihydroxy-4-methyloctyl)benzoic acid

C16H24O4 — CID 68797210

IUPAC2-(3,5-dihydroxy-4-methyloctyl)benzoic acid
SMILESCCCC(O)C(C)C(O)CCc1ccccc1C(=O)O
InChIInChI=1S/C16H24O4/c1-3-6-14(17)11(2)15(18)10-9-12-7-4-5-8-13(12)16(19)20/h4-5,7-8,11,14-15,17-18H,3,6,9-10H2,1-2H3,(H,19,20)
InChIKeyDTNAHTJJJBCKLH-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.48
Rot. Bonds8

About 2-(3,5-dihydroxy-4-methyloctyl)benzoic acid

2-(3,5-dihydroxy-4-methyloctyl)benzoic acid (PubChem CID 68797210) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-(3,5-dihydroxy-4-methyloctyl)benzoic acid.

Molecular Properties

Compound Name2-(3,5-dihydroxy-4-methyloctyl)benzoic acid
PubChem CID68797210
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-(3,5-dihydroxy-4-methyloctyl)benzoic acid
SMILESCCCC(O)C(C)C(O)CCc1ccccc1C(=O)O
InChIInChI=1S/C16H24O4/c1-3-6-14(17)11(2)15(18)10-9-12-7-4-5-8-13(12)16(19)20/h4-5,7-8,11,14-15,17-18H,3,6,9-10H2,1-2H3,(H,19,20)
InChIKeyDTNAHTJJJBCKLH-UHFFFAOYSA-N
XLogP2.48
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

azane;2-butylbenzoic acid
CID 174819524
2-(5-methylhexyl)benzoic acid
CID 122392323
benzoic acid;3-methylheptane-2,4-diol
CID 174643934
2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid
CID 43572310
2-(3,5,5-trimethylhexyl)benzoic acid
CID 22925364
2-(6-methylheptyl)benzoic acid
CID 23133407
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
fluorobenzene;2-pentylbenzoic acid
CID 174772828
2-ethylbenzoic acid;tungsten
CID 23518478
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
2-propanoylbenzoic acid;2-propylbenzoic acid
CID 159537259

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydroxy-4-methyloctyl)benzoic acid?
The IUPAC name of 2-(3,5-dihydroxy-4-methyloctyl)benzoic acid (CID 68797210) is 2-(3,5-dihydroxy-4-methyloctyl)benzoic acid.
What is the SMILES notation for 2-(3,5-dihydroxy-4-methyloctyl)benzoic acid?
The canonical SMILES for 2-(3,5-dihydroxy-4-methyloctyl)benzoic acid is CCCC(O)C(C)C(O)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-(3,5-dihydroxy-4-methyloctyl)benzoic acid?
The InChIKey is DTNAHTJJJBCKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-6-14(17)11(2)15(18)10-9-12-7-4-5-8-13(12)16(19)20/h4-5,7-8,11,14-15,17-18H,3,6,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-(3,5-dihydroxy-4-methyloctyl)benzoic acid?
2-(3,5-dihydroxy-4-methyloctyl)benzoic acid has a molecular weight of 280.36 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydroxy-4-methyloctyl)benzoic acid is sourced from PubChem (CID 68797210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).