methyl 2-[(1R,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate

C16H24O4 — CID 134882666

IUPACmethyl 2-[(1R,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@H](C)[C@H](CCC(C)=O)/C1=C\O
InChIInChI=1S/C16H24O4/c1-10-5-7-14(12(3)16(19)20-4)15(9-17)13(10)8-6-11(2)18/h9-10,13-14,17H,3,5-8H2,1-2,4H3/b15-9+/t10-,13+,14+/m1/s1
InChIKeySBXOQTNZOISDAF-FQQICARSSA-N
MW280.36 g/mol
LogP3.19
Rot. Bonds5

About methyl 2-[(1R,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate

methyl 2-[(1R,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate (PubChem CID 134882666) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl 2-[(1R,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1R,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate
PubChem CID134882666
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl 2-[(1R,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@H](C)[C@H](CCC(C)=O)/C1=C\O
InChIInChI=1S/C16H24O4/c1-10-5-7-14(12(3)16(19)20-4)15(9-17)13(10)8-6-11(2)18/h9-10,13-14,17H,3,5-8H2,1-2,4H3/b15-9+/t10-,13+,14+/m1/s1
InChIKeySBXOQTNZOISDAF-FQQICARSSA-N
XLogP3.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate with MolForge

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Related Compounds

methyl 2-[(1R,2S,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate
CID 14562411
methyl (2R)-2-[(1S,2E,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
CID 11380927
(2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid
CID 21631194
methyl 2-[(1S,2E,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
CID 134882194
ethoxycarbonyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
CID 134949248
methyl (2R)-2-[(1S,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
CID 135024091
(2R)-2-[(1S,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid
CID 135024224
methyl (2R)-2-[(1S,2Z,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
CID 135024229
(2R)-2-[(5aS,6R,9S)-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-2-benzoxepin-2-ium-9-yl]propanoic acid
CID 146163623
(2R)-2-[(1S,2Z,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid
CID 146169021
methyl (2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
CID 13006546
Methyl 2-[4-(hydroxymethyl)cyclohexyl]prop-2-enoate
CID 23077937

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate?
The IUPAC name of methyl 2-[(1R,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate (CID 134882666) is methyl 2-[(1R,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1R,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1R,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@@H](C)[C@H](CCC(C)=O)/C1=C\O.
What is the InChIKey of methyl 2-[(1R,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate?
The InChIKey is SBXOQTNZOISDAF-FQQICARSSA-N. The full InChI is InChI=1S/C16H24O4/c1-10-5-7-14(12(3)16(19)20-4)15(9-17)13(10)8-6-11(2)18/h9-10,13-14,17H,3,5-8H2,1-2,4H3/b15-9+/t10-,13+,14+/m1/s1.
What are the key properties of methyl 2-[(1R,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate?
methyl 2-[(1R,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate has a molecular weight of 280.36 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate is sourced from PubChem (CID 134882666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).