(Z)-3-[1-(2-oxoethyl)cyclohexyl]prop-2-enoic acid

C11H16O3 — CID 10442666

IUPAC(Z)-3-[1-(2-oxoethyl)cyclohexyl]prop-2-enoic acid
SMILESO=CCC1(/C=C\C(=O)O)CCCCC1
InChIInChI=1S/C11H16O3/c12-9-8-11(7-4-10(13)14)5-2-1-3-6-11/h4,7,9H,1-3,5-6,8H2,(H,13,14)/b7-4-
InChIKeySEDYGORNSFZQOM-DAXSKMNVSA-N
MW196.25 g/mol
LogP2.17
Rot. Bonds4

About (Z)-3-[1-(2-oxoethyl)cyclohexyl]prop-2-enoic acid

(Z)-3-[1-(2-oxoethyl)cyclohexyl]prop-2-enoic acid (PubChem CID 10442666) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (Z)-3-[1-(2-oxoethyl)cyclohexyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[1-(2-oxoethyl)cyclohexyl]prop-2-enoic acid
PubChem CID10442666
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(Z)-3-[1-(2-oxoethyl)cyclohexyl]prop-2-enoic acid
SMILESO=CCC1(/C=C\C(=O)O)CCCCC1
InChIInChI=1S/C11H16O3/c12-9-8-11(7-4-10(13)14)5-2-1-3-6-11/h4,7,9H,1-3,5-6,8H2,(H,13,14)/b7-4-
InChIKeySEDYGORNSFZQOM-DAXSKMNVSA-N
XLogP2.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-formylcyclohexyl)but-2-enoic acid
CID 123160535
1-(2-oxoethyl)cyclohexane-1-carbaldehyde
CID 89249551
(E)-3-[1-[(10S)-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid
CID 162841867
methoxyethane;1-(2-oxoethyl)cyclohexane-1-carbaldehyde
CID 153333487
(E)-3-[1,4-bis(hydroxymethyl)cyclohexyl]prop-2-enoic acid
CID 68831523
(E)-3-(1-aminocyclopropyl)prop-2-enoic acid
CID 6438535
4-(1-arsanylcyclobutyl)but-2-enoic acid
CID 173329893
(E)-4-(1-prop-2-ynylcyclohexyl)but-3-en-2-one
CID 15947838
3-(3-ethyloxetan-3-yl)prop-2-enoic acid
CID 68625668
methyl (E)-4-(1-formylcyclohexyl)but-2-enoate
CID 11241269
4-[[1-(hydroxymethyl)cyclohexyl]amino]-4-oxobut-2-enoic acid
CID 76946471
(E)-3-[(1-hydroxycycloheptyl)methylamino]prop-2-enoic acid
CID 103253236

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(2-oxoethyl)cyclohexyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[1-(2-oxoethyl)cyclohexyl]prop-2-enoic acid (CID 10442666) is (Z)-3-[1-(2-oxoethyl)cyclohexyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[1-(2-oxoethyl)cyclohexyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[1-(2-oxoethyl)cyclohexyl]prop-2-enoic acid is O=CCC1(/C=C\C(=O)O)CCCCC1.
What is the InChIKey of (Z)-3-[1-(2-oxoethyl)cyclohexyl]prop-2-enoic acid?
The InChIKey is SEDYGORNSFZQOM-DAXSKMNVSA-N. The full InChI is InChI=1S/C11H16O3/c12-9-8-11(7-4-10(13)14)5-2-1-3-6-11/h4,7,9H,1-3,5-6,8H2,(H,13,14)/b7-4-.
What are the key properties of (Z)-3-[1-(2-oxoethyl)cyclohexyl]prop-2-enoic acid?
(Z)-3-[1-(2-oxoethyl)cyclohexyl]prop-2-enoic acid has a molecular weight of 196.25 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(2-oxoethyl)cyclohexyl]prop-2-enoic acid is sourced from PubChem (CID 10442666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).