6-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C14H23NO4 — CID 54916898

IUPAC6-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)N(CCCO)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C14H23NO4/c1-10(2)15(8-5-9-16)13(17)11-6-3-4-7-12(11)14(18)19/h3-4,10-12,16H,5-9H2,1-2H3,(H,18,19)
InChIKeyFFAHRUYKEQDNGU-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.27
Rot. Bonds6

About 6-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 54916898) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 6-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID54916898
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name6-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)N(CCCO)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C14H23NO4/c1-10(2)15(8-5-9-16)13(17)11-6-3-4-7-12(11)14(18)19/h3-4,10-12,16H,5-9H2,1-2H3,(H,18,19)
InChIKeyFFAHRUYKEQDNGU-UHFFFAOYSA-N
XLogP1.27
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-6-[2-hydroxyethyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962022
cis-(1S,2R)-2-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 93469209
(1S,6R)-6-[2-methylpropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 58666340
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylpyrrolidine-3-carboxamide
CID 63715988
(1S,6R)-6-[2-methoxyethyl(1-methoxypropan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962315
1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719573
(1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 7030737
N-(3-hydroxypropyl)-N-propan-2-ylcyclooctanecarboxamide
CID 65023347
(1S,6R)-6-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962165
(1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 36690462
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
6-[methyl(pentan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43570957

Frequently Asked Questions

What is the IUPAC name of 6-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 54916898) is 6-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(C)N(CCCO)C(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is FFAHRUYKEQDNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-10(2)15(8-5-9-16)13(17)11-6-3-4-7-12(11)14(18)19/h3-4,10-12,16H,5-9H2,1-2H3,(H,18,19).
What are the key properties of 6-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 54916898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).