methyl (2R)-2-[(1S,2Z,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate

C17H28O4 — CID 135024229

IUPACmethyl (2R)-2-[(1S,2Z,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
SMILESCO/C=C1/[C@@H](CCC(C)=O)[C@H](C)CC[C@H]1[C@@H](C)C(=O)OC
InChIInChI=1S/C17H28O4/c1-11-6-8-15(13(3)17(19)21-5)16(10-20-4)14(11)9-7-12(2)18/h10-11,13-15H,6-9H2,1-5H3/b16-10-/t11-,13-,14+,15+/m1/s1
InChIKeyXTXYRIUIWCQLCP-DWTYEIMMSA-N
MW296.41 g/mol
LogP3.36
Rot. Bonds6

About methyl (2R)-2-[(1S,2Z,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate

methyl (2R)-2-[(1S,2Z,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate (PubChem CID 135024229) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl (2R)-2-[(1S,2Z,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1S,2Z,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
PubChem CID135024229
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namemethyl (2R)-2-[(1S,2Z,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
SMILESCO/C=C1/[C@@H](CCC(C)=O)[C@H](C)CC[C@H]1[C@@H](C)C(=O)OC
InChIInChI=1S/C17H28O4/c1-11-6-8-15(13(3)17(19)21-5)16(10-20-4)14(11)9-7-12(2)18/h10-11,13-15H,6-9H2,1-5H3/b16-10-/t11-,13-,14+,15+/m1/s1
InChIKeyXTXYRIUIWCQLCP-DWTYEIMMSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(4aR,8S,8aR)-4,8-dimethyl-4a,5,6,7,8,8a-hexahydroisochromen-1-one
CID 163029229
Dimethyl 2-[(1R,2R,5R)-(2-isopropenyl-5-methylcyclohexyl)]propanedioate
CID 13585516
(4R,4aS,7R,8S)-4,7-dimethyl-8-(3-oxobutyl)-4,4a,5,6,7,8-hexahydroisochromen-3-one
CID 21631199
Dimethyl 2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)propanedioate
CID 585874
methyl (2R)-2-[(1S,2E,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
CID 11380927
methyl 2-[(1S,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetate
CID 14634507
(2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid
CID 21631194
methyl 2-[(1R,2S,5S)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetate
CID 71559946
methyl 2-[(1S,2E,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
CID 134882194
methyl 2-[(1R,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate
CID 134882666
ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoate
CID 134949246
ethoxycarbonyl (2R)-2-[(5aS,6R,9S)-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-9-yl]propanoate
CID 134949247

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1S,2Z,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate?
The IUPAC name of methyl (2R)-2-[(1S,2Z,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate (CID 135024229) is methyl (2R)-2-[(1S,2Z,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(1S,2Z,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate?
The canonical SMILES for methyl (2R)-2-[(1S,2Z,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate is CO/C=C1/[C@@H](CCC(C)=O)[C@H](C)CC[C@H]1[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[(1S,2Z,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate?
The InChIKey is XTXYRIUIWCQLCP-DWTYEIMMSA-N. The full InChI is InChI=1S/C17H28O4/c1-11-6-8-15(13(3)17(19)21-5)16(10-20-4)14(11)9-7-12(2)18/h10-11,13-15H,6-9H2,1-5H3/b16-10-/t11-,13-,14+,15+/m1/s1.
What are the key properties of methyl (2R)-2-[(1S,2Z,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate?
methyl (2R)-2-[(1S,2Z,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate has a molecular weight of 296.41 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1S,2Z,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate is sourced from PubChem (CID 135024229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).