4-hexan-2-yloxybenzoic acid

C13H18O3 — CID 19593666

IUPAC4-hexan-2-yloxybenzoic acid
SMILESCCCCC(C)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18O3/c1-3-4-5-10(2)16-12-8-6-11(7-9-12)13(14)15/h6-10H,3-5H2,1-2H3,(H,14,15)
InChIKeyJQYIWNSFPLJWBN-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.34
Rot. Bonds6

About 4-hexan-2-yloxybenzoic acid

4-hexan-2-yloxybenzoic acid (PubChem CID 19593666) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-hexan-2-yloxybenzoic acid.

Molecular Properties

Compound Name4-hexan-2-yloxybenzoic acid
PubChem CID19593666
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-hexan-2-yloxybenzoic acid
SMILESCCCCC(C)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18O3/c1-3-4-5-10(2)16-12-8-6-11(7-9-12)13(14)15/h6-10H,3-5H2,1-2H3,(H,14,15)
InChIKeyJQYIWNSFPLJWBN-UHFFFAOYSA-N
XLogP3.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-butan-2-yloxybenzoic acid
CID 5132695
4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid
CID 57212078
4-[(5S)-dodecan-5-yl]oxybenzoic acid
CID 129396336
4-(1-carboxydecoxy)benzoic acid
CID 23304106
4-(4,4-dimethylpentan-2-yloxy)benzoic acid
CID 144989125
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
4-(2-butoxypropoxy)benzoic acid
CID 150329257
3-hexan-2-yloxy-5-(4-methylsulfinylphenoxy)benzoic acid
CID 143470207
2-(4-hexan-2-yloxyphenyl)ethanol
CID 123674677
2-(4-hexan-2-yloxyphenoxy)ethanol
CID 15764890
4-[4-(4-bromooctoxy)phenyl]benzoic acid
CID 21182331
4-pentan-2-yloxybenzohydrazide
CID 57267352

Frequently Asked Questions

What is the IUPAC name of 4-hexan-2-yloxybenzoic acid?
The IUPAC name of 4-hexan-2-yloxybenzoic acid (CID 19593666) is 4-hexan-2-yloxybenzoic acid.
What is the SMILES notation for 4-hexan-2-yloxybenzoic acid?
The canonical SMILES for 4-hexan-2-yloxybenzoic acid is CCCCC(C)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-hexan-2-yloxybenzoic acid?
The InChIKey is JQYIWNSFPLJWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-5-10(2)16-12-8-6-11(7-9-12)13(14)15/h6-10H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 4-hexan-2-yloxybenzoic acid?
4-hexan-2-yloxybenzoic acid has a molecular weight of 222.28 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexan-2-yloxybenzoic acid is sourced from PubChem (CID 19593666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).