(Z)-4-methoxy-2-(1-methoxycyclohexyl)-4-oxobut-2-enoic acid

C12H18O5 — CID 10562119

IUPAC(Z)-4-methoxy-2-(1-methoxycyclohexyl)-4-oxobut-2-enoic acid
SMILESCOC(=O)/C=C(\C(=O)O)C1(OC)CCCCC1
InChIInChI=1S/C12H18O5/c1-16-10(13)8-9(11(14)15)12(17-2)6-4-3-5-7-12/h8H,3-7H2,1-2H3,(H,14,15)/b9-8+
InChIKeyYDSAGZFUIXYPEZ-CMDGGOBGSA-N
MW242.27 g/mol
LogP1.52
Rot. Bonds4

About (Z)-4-methoxy-2-(1-methoxycyclohexyl)-4-oxobut-2-enoic acid

(Z)-4-methoxy-2-(1-methoxycyclohexyl)-4-oxobut-2-enoic acid (PubChem CID 10562119) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (Z)-4-methoxy-2-(1-methoxycyclohexyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-methoxy-2-(1-methoxycyclohexyl)-4-oxobut-2-enoic acid
PubChem CID10562119
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(Z)-4-methoxy-2-(1-methoxycyclohexyl)-4-oxobut-2-enoic acid
SMILESCOC(=O)/C=C(\C(=O)O)C1(OC)CCCCC1
InChIInChI=1S/C12H18O5/c1-16-10(13)8-9(11(14)15)12(17-2)6-4-3-5-7-12/h8H,3-7H2,1-2H3,(H,14,15)/b9-8+
InChIKeyYDSAGZFUIXYPEZ-CMDGGOBGSA-N
XLogP1.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 75412004
(4aS,6R,11E,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-ylidene-2,3,4a,5,6,9,10,12a-octahydrobenzo[10]annulene-7-carboxylic acid
CID 156020506
6-Hydroxy-6-isopropylcyclohex-1-enecarboxylic acid
CID 11672786
Methyl 3-[(2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-2-methylidene-6-oxoheptanoate
CID 74329615
methyl (4R)-4-[(2S)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate
CID 101636135
Microeunicellol A
CID 156581081
(6R)-6-hydroxy-6-propan-2-ylcyclohexene-1-carboxylic acid
CID 162990957
Methyl 9-acetyl-5-hydroxybicyclo[3.2.2]non-6-ene-6-carboxylate
CID 397724
Methyl 3-methyl-2-oxo-1-oxaspiro(4.5)dec-3-ene-4-carboxylate
CID 596948
6-Hydroxy-6-propan-2-ylcyclohexene-1-carboxylic acid
CID 169491726
2-[4-(2-Ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetate
CID 164746776
2-[4-(2-Ethoxy-2-oxoethylidene)-1-hydroxycyclohexyl]-2,2-difluoroacetic acid
CID 164746777

Frequently Asked Questions

What is the IUPAC name of (Z)-4-methoxy-2-(1-methoxycyclohexyl)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-methoxy-2-(1-methoxycyclohexyl)-4-oxobut-2-enoic acid (CID 10562119) is (Z)-4-methoxy-2-(1-methoxycyclohexyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-methoxy-2-(1-methoxycyclohexyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-methoxy-2-(1-methoxycyclohexyl)-4-oxobut-2-enoic acid is COC(=O)/C=C(\C(=O)O)C1(OC)CCCCC1.
What is the InChIKey of (Z)-4-methoxy-2-(1-methoxycyclohexyl)-4-oxobut-2-enoic acid?
The InChIKey is YDSAGZFUIXYPEZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H18O5/c1-16-10(13)8-9(11(14)15)12(17-2)6-4-3-5-7-12/h8H,3-7H2,1-2H3,(H,14,15)/b9-8+.
What are the key properties of (Z)-4-methoxy-2-(1-methoxycyclohexyl)-4-oxobut-2-enoic acid?
(Z)-4-methoxy-2-(1-methoxycyclohexyl)-4-oxobut-2-enoic acid has a molecular weight of 242.27 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methoxy-2-(1-methoxycyclohexyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 10562119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).