1-(3-phenylpent-4-enoylamino)cyclohexane-1-carboxylic acid

C18H23NO3 — CID 120512704

IUPAC1-(3-phenylpent-4-enoylamino)cyclohexane-1-carboxylic acid
SMILESC=CC(CC(=O)NC1(C(=O)O)CCCCC1)c1ccccc1
InChIInChI=1S/C18H23NO3/c1-2-14(15-9-5-3-6-10-15)13-16(20)19-18(17(21)22)11-7-4-8-12-18/h2-3,5-6,9-10,14H,1,4,7-8,11-13H2,(H,19,20)(H,21,22)
InChIKeyBPGUKEFUWPMYTM-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.25
Rot. Bonds6

About 1-(3-phenylpent-4-enoylamino)cyclohexane-1-carboxylic acid

1-(3-phenylpent-4-enoylamino)cyclohexane-1-carboxylic acid (PubChem CID 120512704) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-(3-phenylpent-4-enoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-phenylpent-4-enoylamino)cyclohexane-1-carboxylic acid
PubChem CID120512704
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name1-(3-phenylpent-4-enoylamino)cyclohexane-1-carboxylic acid
SMILESC=CC(CC(=O)NC1(C(=O)O)CCCCC1)c1ccccc1
InChIInChI=1S/C18H23NO3/c1-2-14(15-9-5-3-6-10-15)13-16(20)19-18(17(21)22)11-7-4-8-12-18/h2-3,5-6,9-10,14H,1,4,7-8,11-13H2,(H,19,20)(H,21,22)
InChIKeyBPGUKEFUWPMYTM-UHFFFAOYSA-N
XLogP3.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpent-4-enoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-phenylpent-4-enoylamino)cyclohexane-1-carboxylic acid (CID 120512704) is 1-(3-phenylpent-4-enoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-phenylpent-4-enoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-phenylpent-4-enoylamino)cyclohexane-1-carboxylic acid is C=CC(CC(=O)NC1(C(=O)O)CCCCC1)c1ccccc1.
What is the InChIKey of 1-(3-phenylpent-4-enoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is BPGUKEFUWPMYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-2-14(15-9-5-3-6-10-15)13-16(20)19-18(17(21)22)11-7-4-8-12-18/h2-3,5-6,9-10,14H,1,4,7-8,11-13H2,(H,19,20)(H,21,22).
What are the key properties of 1-(3-phenylpent-4-enoylamino)cyclohexane-1-carboxylic acid?
1-(3-phenylpent-4-enoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpent-4-enoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120512704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).