2-hex-1-enyl-1-(propanoylamino)cyclobutane-1-carboxylic acid

C14H23NO3 — CID 123432996

IUPAC2-hex-1-enyl-1-(propanoylamino)cyclobutane-1-carboxylic acid
SMILESCCCCC=CC1CCC1(NC(=O)CC)C(=O)O
InChIInChI=1S/C14H23NO3/c1-3-5-6-7-8-11-9-10-14(11,13(17)18)15-12(16)4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUMRHSNXSDIBLEB-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.49
Rot. Bonds7

About 2-hex-1-enyl-1-(propanoylamino)cyclobutane-1-carboxylic acid

2-hex-1-enyl-1-(propanoylamino)cyclobutane-1-carboxylic acid (PubChem CID 123432996) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-hex-1-enyl-1-(propanoylamino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-hex-1-enyl-1-(propanoylamino)cyclobutane-1-carboxylic acid
PubChem CID123432996
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name2-hex-1-enyl-1-(propanoylamino)cyclobutane-1-carboxylic acid
SMILESCCCCC=CC1CCC1(NC(=O)CC)C(=O)O
InChIInChI=1S/C14H23NO3/c1-3-5-6-7-8-11-9-10-14(11,13(17)18)15-12(16)4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUMRHSNXSDIBLEB-UHFFFAOYSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(pentanoylamino)cyclohexane-1-carboxylic acid
CID 61293760
carbonic acid;1,1-dimethyl-2-non-1-enylcyclopropane
CID 70519875
dimethyl 2-[(E)-dodec-1-enyl]cyclopropane-1,1-dicarboxylate
CID 102143482
[(E)-hex-1-enyl]cyclopropane
CID 5352188
methyl N-[2-[2-[[[2-[(Z)-hept-1-enyl]-1-(methylcarbamoyl)cyclobutyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 123542318
1-[[(E)-octadec-9-enoyl]amino]cyclohexane-1-carboxylic acid
CID 110188216
4-ethyl-1-(hexanoylamino)cyclohexane-1-carboxylic acid
CID 43341491
(1R)-1-[[(2S)-1-[2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 70320945
methyl 3-[(E)-hex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23158622
1-(pentanoylamino)cyclobutane-1-carboxylic acid
CID 81164926
(1S)-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 143897565
2-[(E)-hex-1-enyl]cyclopropan-1-one
CID 131236727

Frequently Asked Questions

What is the IUPAC name of 2-hex-1-enyl-1-(propanoylamino)cyclobutane-1-carboxylic acid?
The IUPAC name of 2-hex-1-enyl-1-(propanoylamino)cyclobutane-1-carboxylic acid (CID 123432996) is 2-hex-1-enyl-1-(propanoylamino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-hex-1-enyl-1-(propanoylamino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-hex-1-enyl-1-(propanoylamino)cyclobutane-1-carboxylic acid is CCCCC=CC1CCC1(NC(=O)CC)C(=O)O.
What is the InChIKey of 2-hex-1-enyl-1-(propanoylamino)cyclobutane-1-carboxylic acid?
The InChIKey is UMRHSNXSDIBLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-3-5-6-7-8-11-9-10-14(11,13(17)18)15-12(16)4-2/h7-8,11H,3-6,9-10H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-hex-1-enyl-1-(propanoylamino)cyclobutane-1-carboxylic acid?
2-hex-1-enyl-1-(propanoylamino)cyclobutane-1-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-1-enyl-1-(propanoylamino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 123432996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).