(1S,6R)-6-(hexan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C14H23NO3 — CID 104962371

IUPAC(1S,6R)-6-(hexan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCCC(CC)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C14H23NO3/c1-3-7-10(4-2)15-13(16)11-8-5-6-9-12(11)14(17)18/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,15,16)(H,17,18)/t10?,11-,12+/m1/s1
InChIKeyUYJQDQKANAYBJJ-SAIIYOCFSA-N
MW253.34 g/mol
LogP2.35
Rot. Bonds6

About (1S,6R)-6-(hexan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(hexan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962371) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (1S,6R)-6-(hexan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(hexan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104962371
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(1S,6R)-6-(hexan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCCC(CC)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C14H23NO3/c1-3-7-10(4-2)15-13(16)11-8-5-6-9-12(11)14(17)18/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,15,16)(H,17,18)/t10?,11-,12+/m1/s1
InChIKeyUYJQDQKANAYBJJ-SAIIYOCFSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-6-(1-methoxybutan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962477
(1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 124745374
6-(pent-1-yn-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 106223888
2-amino-N-hexan-3-ylcyclopropane-1-carboxamide
CID 114995860
(1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962101
6-(1-phenylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 17281542
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
2-amino-N-hexan-3-yl-5-methylcyclohexane-1-carboxamide
CID 65455479
(1S,6S)-6-[[(1S)-1-(1-adamantyl)propyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 11895747
(1S,6R)-6-(1-cyclopropylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962000
(1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962458
(1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104961987

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(hexan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(hexan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 104962371) is (1S,6R)-6-(hexan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(hexan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(hexan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CCCC(CC)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-(hexan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is UYJQDQKANAYBJJ-SAIIYOCFSA-N. The full InChI is InChI=1S/C14H23NO3/c1-3-7-10(4-2)15-13(16)11-8-5-6-9-12(11)14(17)18/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,15,16)(H,17,18)/t10?,11-,12+/m1/s1.
What are the key properties of (1S,6R)-6-(hexan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(hexan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(hexan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).