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

C14H21NO3 — CID 143504544

IUPACmethyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate
SMILESC=C/C=C(\C)C(=O)NC1(C(=O)OC)CCCCC1
InChIInChI=1S/C14H21NO3/c1-4-8-11(2)12(16)15-14(13(17)18-3)9-6-5-7-10-14/h4,8H,1,5-7,9-10H2,2-3H3,(H,15,16)/b11-8+
InChIKeyKSTLTULHWWQPSS-DHZHZOJOSA-N
MW251.33 g/mol
LogP2.11
Rot. Bonds4

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

methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate (PubChem CID 143504544) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate
PubChem CID143504544
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate
SMILESC=C/C=C(\C)C(=O)NC1(C(=O)OC)CCCCC1
InChIInChI=1S/C14H21NO3/c1-4-8-11(2)12(16)15-14(13(17)18-3)9-6-5-7-10-14/h4,8H,1,5-7,9-10H2,2-3H3,(H,15,16)/b11-8+
InChIKeyKSTLTULHWWQPSS-DHZHZOJOSA-N
XLogP2.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.11
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate (CID 143504544) is methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for 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.
What is the InChIKey of methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is KSTLTULHWWQPSS-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-8-11(2)12(16)15-14(13(17)18-3)9-6-5-7-10-14/h4,8H,1,5-7,9-10H2,2-3H3,(H,15,16)/b11-8+.
What are the key properties of methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 143504544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).