methyl 1-[[(2R,3E,5Z)-2,3-dimethylhepta-3,5-dienoyl]amino]cyclohexane-1-carboxylate

C17H27NO3 — CID 163500884

IUPACmethyl 1-[[(2R,3E,5Z)-2,3-dimethylhepta-3,5-dienoyl]amino]cyclohexane-1-carboxylate
SMILESC/C=C\C=C(/C)[C@@H](C)C(=O)NC1(C(=O)OC)CCCCC1
InChIInChI=1S/C17H27NO3/c1-5-6-10-13(2)14(3)15(19)18-17(16(20)21-4)11-8-7-9-12-17/h5-6,10,14H,7-9,11-12H2,1-4H3,(H,18,19)/b6-5-,13-10+/t14-/m1/s1
InChIKeyCUPIFKHTEDLWNS-SBYUHPNGSA-N
MW293.41 g/mol
LogP3.14
Rot. Bonds5

About methyl 1-[[(2R,3E,5Z)-2,3-dimethylhepta-3,5-dienoyl]amino]cyclohexane-1-carboxylate

methyl 1-[[(2R,3E,5Z)-2,3-dimethylhepta-3,5-dienoyl]amino]cyclohexane-1-carboxylate (PubChem CID 163500884) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl 1-[[(2R,3E,5Z)-2,3-dimethylhepta-3,5-dienoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(2R,3E,5Z)-2,3-dimethylhepta-3,5-dienoyl]amino]cyclohexane-1-carboxylate
PubChem CID163500884
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl 1-[[(2R,3E,5Z)-2,3-dimethylhepta-3,5-dienoyl]amino]cyclohexane-1-carboxylate
SMILESC/C=C\C=C(/C)[C@@H](C)C(=O)NC1(C(=O)OC)CCCCC1
InChIInChI=1S/C17H27NO3/c1-5-6-10-13(2)14(3)15(19)18-17(16(20)21-4)11-8-7-9-12-17/h5-6,10,14H,7-9,11-12H2,1-4H3,(H,18,19)/b6-5-,13-10+/t14-/m1/s1
InChIKeyCUPIFKHTEDLWNS-SBYUHPNGSA-N
XLogP3.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1-[[(2R,3E,5Z)-2,3-dimethylhepta-3,5-dienoyl]amino]cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[2-(4-methoxyphenoxy)propanoylamino]cyclohexane-1-carboxylate
CID 46515245
(3S)-3-amino-4-[[(2S)-1-[(1-methoxycarbonylcyclohexyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73348682
methyl 1-[2-(4-methoxy-2-methylphenyl)propanoylamino]cyclohexane-1-carboxylate
CID 22111960
methyl 1-(propan-2-ylamino)cyclobutane-1-carboxylate
CID 62389126
methyl 1-[(3-amino-2-methyl-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride
CID 119701267
methyl 1-(butan-2-ylamino)cyclooctane-1-carboxylate
CID 54908156
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
methyl 1-(thiomorpholine-4-carbonylamino)cyclohexane-1-carboxylate
CID 71706993
methyl 1-[2-(4-tert-butylphenoxy)propanoylamino]cyclopentane-1-carboxylate
CID 55572088
methyl 1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]cyclopentane-1-carboxylate
CID 55775399
methyl 1-(ethylamino)cyclododecane-1-carboxylate
CID 60788037
methyl 1-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclohexane-1-carboxylate
CID 46603286

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2R,3E,5Z)-2,3-dimethylhepta-3,5-dienoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[(2R,3E,5Z)-2,3-dimethylhepta-3,5-dienoyl]amino]cyclohexane-1-carboxylate (CID 163500884) is methyl 1-[[(2R,3E,5Z)-2,3-dimethylhepta-3,5-dienoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(2R,3E,5Z)-2,3-dimethylhepta-3,5-dienoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[(2R,3E,5Z)-2,3-dimethylhepta-3,5-dienoyl]amino]cyclohexane-1-carboxylate is C/C=C\C=C(/C)[C@@H](C)C(=O)NC1(C(=O)OC)CCCCC1.
What is the InChIKey of methyl 1-[[(2R,3E,5Z)-2,3-dimethylhepta-3,5-dienoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is CUPIFKHTEDLWNS-SBYUHPNGSA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-6-10-13(2)14(3)15(19)18-17(16(20)21-4)11-8-7-9-12-17/h5-6,10,14H,7-9,11-12H2,1-4H3,(H,18,19)/b6-5-,13-10+/t14-/m1/s1.
What are the key properties of methyl 1-[[(2R,3E,5Z)-2,3-dimethylhepta-3,5-dienoyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[(2R,3E,5Z)-2,3-dimethylhepta-3,5-dienoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(2R,3E,5Z)-2,3-dimethylhepta-3,5-dienoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 163500884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).