1-(3-cyclohexylprop-2-enoylamino)cyclohexane-1-carboxylic acid

C16H25NO3 — CID 67180885

IUPAC1-(3-cyclohexylprop-2-enoylamino)cyclohexane-1-carboxylic acid
SMILESO=C(C=CC1CCCCC1)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H25NO3/c18-14(10-9-13-7-3-1-4-8-13)17-16(15(19)20)11-5-2-6-12-16/h9-10,13H,1-8,11-12H2,(H,17,18)(H,19,20)
InChIKeyOIPVECQOTFEGCJ-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.03
Rot. Bonds4

About 1-(3-cyclohexylprop-2-enoylamino)cyclohexane-1-carboxylic acid

1-(3-cyclohexylprop-2-enoylamino)cyclohexane-1-carboxylic acid (PubChem CID 67180885) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-(3-cyclohexylprop-2-enoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyclohexylprop-2-enoylamino)cyclohexane-1-carboxylic acid
PubChem CID67180885
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name1-(3-cyclohexylprop-2-enoylamino)cyclohexane-1-carboxylic acid
SMILESO=C(C=CC1CCCCC1)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H25NO3/c18-14(10-9-13-7-3-1-4-8-13)17-16(15(19)20)11-5-2-6-12-16/h9-10,13H,1-8,11-12H2,(H,17,18)(H,19,20)
InChIKeyOIPVECQOTFEGCJ-UHFFFAOYSA-N
XLogP3.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexylprop-2-enoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-cyclohexylprop-2-enoylamino)cyclohexane-1-carboxylic acid (CID 67180885) is 1-(3-cyclohexylprop-2-enoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-cyclohexylprop-2-enoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-cyclohexylprop-2-enoylamino)cyclohexane-1-carboxylic acid is O=C(C=CC1CCCCC1)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(3-cyclohexylprop-2-enoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is OIPVECQOTFEGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c18-14(10-9-13-7-3-1-4-8-13)17-16(15(19)20)11-5-2-6-12-16/h9-10,13H,1-8,11-12H2,(H,17,18)(H,19,20).
What are the key properties of 1-(3-cyclohexylprop-2-enoylamino)cyclohexane-1-carboxylic acid?
1-(3-cyclohexylprop-2-enoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 279.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexylprop-2-enoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67180885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).