2-[3-(4-propan-2-yloxyphenyl)cyclohexylidene]acetic acid

C17H22O3 — CID 3365020

IUPAC2-[3-(4-propan-2-yloxyphenyl)cyclohexylidene]acetic acid
SMILESCC(C)Oc1ccc(C2CCCC(=CC(=O)O)C2)cc1
InChIInChI=1S/C17H22O3/c1-12(2)20-16-8-6-14(7-9-16)15-5-3-4-13(10-15)11-17(18)19/h6-9,11-12,15H,3-5,10H2,1-2H3,(H,18,19)
InChIKeyDCFKYLKMSVEBFG-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.14
Rot. Bonds4

About 2-[3-(4-propan-2-yloxyphenyl)cyclohexylidene]acetic acid

2-[3-(4-propan-2-yloxyphenyl)cyclohexylidene]acetic acid (PubChem CID 3365020) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[3-(4-propan-2-yloxyphenyl)cyclohexylidene]acetic acid.

Molecular Properties

Compound Name2-[3-(4-propan-2-yloxyphenyl)cyclohexylidene]acetic acid
PubChem CID3365020
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name2-[3-(4-propan-2-yloxyphenyl)cyclohexylidene]acetic acid
SMILESCC(C)Oc1ccc(C2CCCC(=CC(=O)O)C2)cc1
InChIInChI=1S/C17H22O3/c1-12(2)20-16-8-6-14(7-9-16)15-5-3-4-13(10-15)11-17(18)19/h6-9,11-12,15H,3-5,10H2,1-2H3,(H,18,19)
InChIKeyDCFKYLKMSVEBFG-UHFFFAOYSA-N
XLogP4.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-phenylmethoxyphenyl)cyclohexylidene]acetic acid
CID 68685222
(2E)-2-[3-(4-bromophenyl)cyclopentylidene]acetic acid
CID 82307300
(2E)-2-[3-(4-chlorophenyl)cyclopentylidene]acetic acid
CID 82291768
(2E)-2-[3-[4-(dimethylamino)phenyl]cyclopentylidene]acetic acid
CID 82294747
2-(4-propan-2-yloxyphenyl)cyclopropane-1-carboxylic acid
CID 21190507
5-(4-propan-2-yloxyphenyl)pyrrolidin-2-one
CID 15817594
N-methyl-4-(4-propan-2-yloxyphenyl)cyclohexan-1-amine
CID 116962676
methyl (2R)-2-[4-[(1S)-3-oxocyclopentyl]phenoxy]propanoate
CID 15429931
5-(4-propan-2-yloxyphenyl)pyrrolidine-2-carboxylic acid
CID 112693390
(2E)-2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetic acid
CID 87539803
[2,4-dimethyl-4-[4-[4-(4-propan-2-yloxyphenyl)cyclohexyl]phenoxy]pentan-2-yl] 2-methylprop-2-enoate
CID 142284351
[(1S,2R)-2-(4-propan-2-yloxyphenyl)cyclohexyl] acetate
CID 57192072

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-propan-2-yloxyphenyl)cyclohexylidene]acetic acid?
The IUPAC name of 2-[3-(4-propan-2-yloxyphenyl)cyclohexylidene]acetic acid (CID 3365020) is 2-[3-(4-propan-2-yloxyphenyl)cyclohexylidene]acetic acid.
What is the SMILES notation for 2-[3-(4-propan-2-yloxyphenyl)cyclohexylidene]acetic acid?
The canonical SMILES for 2-[3-(4-propan-2-yloxyphenyl)cyclohexylidene]acetic acid is CC(C)Oc1ccc(C2CCCC(=CC(=O)O)C2)cc1.
What is the InChIKey of 2-[3-(4-propan-2-yloxyphenyl)cyclohexylidene]acetic acid?
The InChIKey is DCFKYLKMSVEBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-12(2)20-16-8-6-14(7-9-16)15-5-3-4-13(10-15)11-17(18)19/h6-9,11-12,15H,3-5,10H2,1-2H3,(H,18,19).
What are the key properties of 2-[3-(4-propan-2-yloxyphenyl)cyclohexylidene]acetic acid?
2-[3-(4-propan-2-yloxyphenyl)cyclohexylidene]acetic acid has a molecular weight of 274.36 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-propan-2-yloxyphenyl)cyclohexylidene]acetic acid is sourced from PubChem (CID 3365020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).