1-(1,3-dioxoinden-2-yl)cyclohexane-1-carboxylic acid

C16H16O4 — CID 175452386

IUPAC1-(1,3-dioxoinden-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C1c2ccccc2C(=O)C1C1(C(=O)O)CCCCC1
InChIInChI=1S/C16H16O4/c17-13-10-6-2-3-7-11(10)14(18)12(13)16(15(19)20)8-4-1-5-9-16/h2-3,6-7,12H,1,4-5,8-9H2,(H,19,20)
InChIKeyVZUACAPGHIUUSL-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.72
Rot. Bonds2

About 1-(1,3-dioxoinden-2-yl)cyclohexane-1-carboxylic acid

1-(1,3-dioxoinden-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 175452386) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-(1,3-dioxoinden-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-dioxoinden-2-yl)cyclohexane-1-carboxylic acid
PubChem CID175452386
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name1-(1,3-dioxoinden-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C1c2ccccc2C(=O)C1C1(C(=O)O)CCCCC1
InChIInChI=1S/C16H16O4/c17-13-10-6-2-3-7-11(10)14(18)12(13)16(15(19)20)8-4-1-5-9-16/h2-3,6-7,12H,1,4-5,8-9H2,(H,19,20)
InChIKeyVZUACAPGHIUUSL-UHFFFAOYSA-N
XLogP2.72
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 70206323
3-(1-ethenylcyclohexyl)naphthalene-1,2,4-trione
CID 57253799
7-cycloheptyl-5,6,8,9-tetrahydrobenzo[7]annulene-7-carboxylic acid
CID 163469121
1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid
CID 16745307
(4S)-1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid
CID 102320127
2-[3-(1,3-dioxoinden-2-yl)-2-oxopyrrolidin-3-yl]indene-1,3-dione
CID 171573692
1-(2-hydroxycycloheptyl)cyclooctane-1-carboxylic acid
CID 80611955
1-(2-hydroxycyclopentyl)cyclohexane-1-carboxylic acid
CID 79426205
1-(oxiran-2-yl)cyclohexane-1-carboxylic acid
CID 10511348
trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid
CID 34176616
2-hydroxyindene-1,3-dione
CID 10219583
(3aS,6aR)-2-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680476

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxoinden-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1,3-dioxoinden-2-yl)cyclohexane-1-carboxylic acid (CID 175452386) is 1-(1,3-dioxoinden-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1,3-dioxoinden-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1,3-dioxoinden-2-yl)cyclohexane-1-carboxylic acid is O=C1c2ccccc2C(=O)C1C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(1,3-dioxoinden-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is VZUACAPGHIUUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c17-13-10-6-2-3-7-11(10)14(18)12(13)16(15(19)20)8-4-1-5-9-16/h2-3,6-7,12H,1,4-5,8-9H2,(H,19,20).
What are the key properties of 1-(1,3-dioxoinden-2-yl)cyclohexane-1-carboxylic acid?
1-(1,3-dioxoinden-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxoinden-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175452386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).