2-[3-[(3E)-4-phenylmethoxyhexa-1,3,5-trien-2-yl]cyclopentyl]acetic acid

C20H24O3 — CID 177141022

IUPAC2-[3-[(3E)-4-phenylmethoxyhexa-1,3,5-trien-2-yl]cyclopentyl]acetic acid
SMILESC=C/C(=C\C(=C)C1CCC(CC(=O)O)C1)OCc1ccccc1
InChIInChI=1S/C20H24O3/c1-3-19(23-14-16-7-5-4-6-8-16)11-15(2)18-10-9-17(12-18)13-20(21)22/h3-8,11,17-18H,1-2,9-10,12-14H2,(H,21,22)/b19-11+
InChIKeyLGIZOYOXWNRNLO-YBFXNURJSA-N
MW312.41 g/mol
LogP4.72
Rot. Bonds8

About 2-[3-[(3E)-4-phenylmethoxyhexa-1,3,5-trien-2-yl]cyclopentyl]acetic acid

2-[3-[(3E)-4-phenylmethoxyhexa-1,3,5-trien-2-yl]cyclopentyl]acetic acid (PubChem CID 177141022) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[3-[(3E)-4-phenylmethoxyhexa-1,3,5-trien-2-yl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3E)-4-phenylmethoxyhexa-1,3,5-trien-2-yl]cyclopentyl]acetic acid
PubChem CID177141022
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name2-[3-[(3E)-4-phenylmethoxyhexa-1,3,5-trien-2-yl]cyclopentyl]acetic acid
SMILESC=C/C(=C\C(=C)C1CCC(CC(=O)O)C1)OCc1ccccc1
InChIInChI=1S/C20H24O3/c1-3-19(23-14-16-7-5-4-6-8-16)11-15(2)18-10-9-17(12-18)13-20(21)22/h3-8,11,17-18H,1-2,9-10,12-14H2,(H,21,22)/b19-11+
InChIKeyLGIZOYOXWNRNLO-YBFXNURJSA-N
XLogP4.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.72
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

2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid
CID 170907534
2-[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]acetic acid
CID 165486263
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate
CID 158241246
cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid
CID 158241245
carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate
CID 157404672
benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate
CID 90205162
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
benzyl 4-bromo-3-oxocyclohexane-1-carboxylate
CID 146240374
benzyl hydrogen carbonate;prop-2-enoic acid
CID 68849942
benzyl 4-formylcyclohexane-1-carboxylate;benzyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;dichloromethane
CID 157283088
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3E)-4-phenylmethoxyhexa-1,3,5-trien-2-yl]cyclopentyl]acetic acid?
The IUPAC name of 2-[3-[(3E)-4-phenylmethoxyhexa-1,3,5-trien-2-yl]cyclopentyl]acetic acid (CID 177141022) is 2-[3-[(3E)-4-phenylmethoxyhexa-1,3,5-trien-2-yl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[3-[(3E)-4-phenylmethoxyhexa-1,3,5-trien-2-yl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[3-[(3E)-4-phenylmethoxyhexa-1,3,5-trien-2-yl]cyclopentyl]acetic acid is C=C/C(=C\C(=C)C1CCC(CC(=O)O)C1)OCc1ccccc1.
What is the InChIKey of 2-[3-[(3E)-4-phenylmethoxyhexa-1,3,5-trien-2-yl]cyclopentyl]acetic acid?
The InChIKey is LGIZOYOXWNRNLO-YBFXNURJSA-N. The full InChI is InChI=1S/C20H24O3/c1-3-19(23-14-16-7-5-4-6-8-16)11-15(2)18-10-9-17(12-18)13-20(21)22/h3-8,11,17-18H,1-2,9-10,12-14H2,(H,21,22)/b19-11+.
What are the key properties of 2-[3-[(3E)-4-phenylmethoxyhexa-1,3,5-trien-2-yl]cyclopentyl]acetic acid?
2-[3-[(3E)-4-phenylmethoxyhexa-1,3,5-trien-2-yl]cyclopentyl]acetic acid has a molecular weight of 312.41 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3E)-4-phenylmethoxyhexa-1,3,5-trien-2-yl]cyclopentyl]acetic acid is sourced from PubChem (CID 177141022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).