4-(cyclohexatrienyloxy)benzoic acid

C13H9O3+ — CID 58156441

IUPAC4-(cyclohexatrienyloxy)benzoic acid
SMILESO=C(O)c1ccc(OC2=CC=[C+]C=C2)cc1
InChIInChI=1S/C13H8O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h2-9H/p+1
InChIKeyNPLMURLEGSZFGW-UHFFFAOYSA-O
MW213.21 g/mol
LogP2.58
Rot. Bonds3

About 4-(cyclohexatrienyloxy)benzoic acid

4-(cyclohexatrienyloxy)benzoic acid (PubChem CID 58156441) has the molecular formula C13H9O3+ and a molecular weight of 213.21 g/mol. Its IUPAC name is 4-(cyclohexatrienyloxy)benzoic acid.

Molecular Properties

Compound Name4-(cyclohexatrienyloxy)benzoic acid
PubChem CID58156441
Molecular FormulaC13H9O3+
Molecular Weight213.21 g/mol
Exact Mass213.05
IUPAC Name4-(cyclohexatrienyloxy)benzoic acid
SMILESO=C(O)c1ccc(OC2=CC=[C+]C=C2)cc1
InChIInChI=1S/C13H8O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h2-9H/p+1
InChIKeyNPLMURLEGSZFGW-UHFFFAOYSA-O
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-phenoxybenzoic acid;hydrochloride
CID 70385625
4-(4-acetylphenoxy)benzoic acid
CID 60723234
4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid
CID 14177975
terephthalic acid
CID 160582437
3-amino-4-(4-carboxyphenoxy)benzoic acid
CID 54426236
4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid
CID 22404867
4-benzoyl-3-(4-carboxyphenoxy)benzoic acid
CID 70204414
4-phosphanyloxybenzoic acid
CID 59660293
4-[4-(2-ethyl-2-methylbutanoyl)phenoxy]benzoic acid
CID 70962727
4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanyloxysulfanylphenoxy]benzoic acid
CID 174670474
4-[3-(4-carboxyphenoxy)-2,4,5,6-tetrachlorophenoxy]benzoic acid
CID 139971212

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexatrienyloxy)benzoic acid?
The IUPAC name of 4-(cyclohexatrienyloxy)benzoic acid (CID 58156441) is 4-(cyclohexatrienyloxy)benzoic acid.
What is the SMILES notation for 4-(cyclohexatrienyloxy)benzoic acid?
The canonical SMILES for 4-(cyclohexatrienyloxy)benzoic acid is O=C(O)c1ccc(OC2=CC=[C+]C=C2)cc1.
What is the InChIKey of 4-(cyclohexatrienyloxy)benzoic acid?
The InChIKey is NPLMURLEGSZFGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H8O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h2-9H/p+1.
What are the key properties of 4-(cyclohexatrienyloxy)benzoic acid?
4-(cyclohexatrienyloxy)benzoic acid has a molecular weight of 213.21 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexatrienyloxy)benzoic acid is sourced from PubChem (CID 58156441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).