2-[(1S,2S,3R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoic acid

C15H22O4 — CID 129317156

IUPAC2-[(1S,2S,3R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1CCC(C)[C@@H](CCC(C)=O)[C@@H]1C=O
InChIInChI=1S/C15H22O4/c1-9-4-6-13(11(3)15(18)19)14(8-16)12(9)7-5-10(2)17/h8-9,12-14H,3-7H2,1-2H3,(H,18,19)/t9?,12-,13-,14+/m1/s1
InChIKeyZUVZYHLJLPPRFY-WTBXBWEBSA-N
MW266.34 g/mol
LogP2.47
Rot. Bonds6

About 2-[(1S,2S,3R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoic acid

2-[(1S,2S,3R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoic acid (PubChem CID 129317156) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[(1S,2S,3R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1S,2S,3R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoic acid
PubChem CID129317156
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-[(1S,2S,3R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1CCC(C)[C@@H](CCC(C)=O)[C@@H]1C=O
InChIInChI=1S/C15H22O4/c1-9-4-6-13(11(3)15(18)19)14(8-16)12(9)7-5-10(2)17/h8-9,12-14H,3-7H2,1-2H3,(H,18,19)/t9?,12-,13-,14+/m1/s1
InChIKeyZUVZYHLJLPPRFY-WTBXBWEBSA-N
XLogP2.47
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1S,2S,3R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(3S)-3-[[(1R,2S)-1,2-dimethyl-6-oxocyclohexyl]methyl]-5-ethoxy-2-methylidene-5-oxopentanoic acid
CID 145990506
2-[(1R,2R,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoic Acid
CID 11777696
methyl 2-[(1R,2S,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate
CID 14562411
(2R)-2-[(1S,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid
CID 21631194
4,5-Dioxo-4,5-seco-11(13)-cadinen-12-oic acid
CID 73097275
2-(2,3,5-Trimethylcyclohexyl)prop-2-enoic acid
CID 17841248
2-[[3,4-Bis(2-carboxyprop-2-enyl)cyclohexyl]methyl]prop-2-enoic acid
CID 18172704
2-(5-Methyl-2-propan-2-ylcyclohexyl)prop-2-enoic acid
CID 19905628
3-[4-(Hydroxymethyl)cyclohexyl]-2-methylidenebutanoic acid
CID 23019716
2-[(3,4-Dimethylcyclohexyl)methyl]prop-2-enoic acid
CID 57232330
2-[3,4-Bis(1-carboxyethenyl)cyclohexyl]prop-2-enoic acid
CID 69265737
2-[(5-Methyl-2-propan-2-ylcyclohexyl)methyl]prop-2-enoic acid
CID 69337633

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoic acid?
The IUPAC name of 2-[(1S,2S,3R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoic acid (CID 129317156) is 2-[(1S,2S,3R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1S,2S,3R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1S,2S,3R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1CCC(C)[C@@H](CCC(C)=O)[C@@H]1C=O.
What is the InChIKey of 2-[(1S,2S,3R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoic acid?
The InChIKey is ZUVZYHLJLPPRFY-WTBXBWEBSA-N. The full InChI is InChI=1S/C15H22O4/c1-9-4-6-13(11(3)15(18)19)14(8-16)12(9)7-5-10(2)17/h8-9,12-14H,3-7H2,1-2H3,(H,18,19)/t9?,12-,13-,14+/m1/s1.
What are the key properties of 2-[(1S,2S,3R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoic acid?
2-[(1S,2S,3R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoic acid has a molecular weight of 266.34 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoic acid is sourced from PubChem (CID 129317156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).