ethane;methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate

C16H27NO3 — CID 143504543

IUPACethane;methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate
SMILESC=C/C=C(\C)C(=O)NC1(C(=O)OC)CCCCC1.CC
InChIInChI=1S/C14H21NO3.C2H6/c1-4-8-11(2)12(16)15-14(13(17)18-3)9-6-5-7-10-14;1-2/h4,8H,1,5-7,9-10H2,2-3H3,(H,15,16);1-2H3/b11-8+;
InChIKeyFCQRGTJWKHCGNU-YGCVIUNWSA-N
MW281.40 g/mol
LogP3.14
Rot. Bonds4

About ethane;methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate

ethane;methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate (PubChem CID 143504543) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is ethane;methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate
PubChem CID143504543
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nameethane;methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate
SMILESC=C/C=C(\C)C(=O)NC1(C(=O)OC)CCCCC1.CC
InChIInChI=1S/C14H21NO3.C2H6/c1-4-8-11(2)12(16)15-14(13(17)18-3)9-6-5-7-10-14;1-2/h4,8H,1,5-7,9-10H2,2-3H3,(H,15,16);1-2H3/b11-8+;
InChIKeyFCQRGTJWKHCGNU-YGCVIUNWSA-N
XLogP3.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of ethane;methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate (CID 143504543) is ethane;methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethane;methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethane;methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate is C=C/C=C(\C)C(=O)NC1(C(=O)OC)CCCCC1.CC.
What is the InChIKey of ethane;methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is FCQRGTJWKHCGNU-YGCVIUNWSA-N. The full InChI is InChI=1S/C14H21NO3.C2H6/c1-4-8-11(2)12(16)15-14(13(17)18-3)9-6-5-7-10-14;1-2/h4,8H,1,5-7,9-10H2,2-3H3,(H,15,16);1-2H3/b11-8+;.
What are the key properties of ethane;methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate?
ethane;methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 143504543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).