3-[1-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]cycloheptyl]benzoic acid

C22H28O3 — CID 143461690

IUPAC3-[1-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]cycloheptyl]benzoic acid
SMILESC=C(/C=C\C(=C/C)OC)C1(c2cccc(C(=O)O)c2)CCCCCC1
InChIInChI=1S/C22H28O3/c1-4-20(25-3)13-12-17(2)22(14-7-5-6-8-15-22)19-11-9-10-18(16-19)21(23)24/h4,9-13,16H,2,5-8,14-15H2,1,3H3,(H,23,24)/b13-12-,20-4+
InChIKeyAOINWNRLWAMVFK-YXGSIAPFSA-N
MW340.46 g/mol
LogP5.64
Rot. Bonds6

About 3-[1-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]cycloheptyl]benzoic acid

3-[1-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]cycloheptyl]benzoic acid (PubChem CID 143461690) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 3-[1-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]cycloheptyl]benzoic acid.

Molecular Properties

Compound Name3-[1-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]cycloheptyl]benzoic acid
PubChem CID143461690
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name3-[1-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]cycloheptyl]benzoic acid
SMILESC=C(/C=C\C(=C/C)OC)C1(c2cccc(C(=O)O)c2)CCCCCC1
InChIInChI=1S/C22H28O3/c1-4-20(25-3)13-12-17(2)22(14-7-5-6-8-15-22)19-11-9-10-18(16-19)21(23)24/h4,9-13,16H,2,5-8,14-15H2,1,3H3,(H,23,24)/b13-12-,20-4+
InChIKeyAOINWNRLWAMVFK-YXGSIAPFSA-N
XLogP5.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(1-methoxycyclopentyl)benzoic acid
CID 115031955
3-(1-methoxycyclobutyl)benzoic acid
CID 67062832
methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate
CID 112724218
1-[3-[(Z,2E)-2-ethylidenepent-3-enoyl]phenyl]cyclopropane-1-carboxylic acid
CID 72949024
methyl 1-(3-methylphenyl)cyclopropane-1-carboxylate
CID 105444214
4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid
CID 134561755
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid
CID 172639068
3-methylbenzoic acid
CID 7418
4-[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]butanoic acid
CID 119170628
1-[3-(1-methylpyrrolidin-3-yl)phenyl]cyclopentane-1-carboxylic acid
CID 117436357
(3Z,5E)-5-(1-phenylcyclohexyl)hepta-1,3,5-trien-2-ol
CID 143461732
2-[3-[[[1-(3-methylphenyl)cyclopentanecarbonyl]amino]methyl]phenoxy]acetic acid
CID 119246489

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]cycloheptyl]benzoic acid?
The IUPAC name of 3-[1-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]cycloheptyl]benzoic acid (CID 143461690) is 3-[1-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]cycloheptyl]benzoic acid.
What is the SMILES notation for 3-[1-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]cycloheptyl]benzoic acid?
The canonical SMILES for 3-[1-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]cycloheptyl]benzoic acid is C=C(/C=C\C(=C/C)OC)C1(c2cccc(C(=O)O)c2)CCCCCC1.
What is the InChIKey of 3-[1-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]cycloheptyl]benzoic acid?
The InChIKey is AOINWNRLWAMVFK-YXGSIAPFSA-N. The full InChI is InChI=1S/C22H28O3/c1-4-20(25-3)13-12-17(2)22(14-7-5-6-8-15-22)19-11-9-10-18(16-19)21(23)24/h4,9-13,16H,2,5-8,14-15H2,1,3H3,(H,23,24)/b13-12-,20-4+.
What are the key properties of 3-[1-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]cycloheptyl]benzoic acid?
3-[1-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]cycloheptyl]benzoic acid has a molecular weight of 340.46 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]cycloheptyl]benzoic acid is sourced from PubChem (CID 143461690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).