4-(1-formylcyclohexyl)but-2-enoic acid

C11H16O3 — CID 123160535

IUPAC4-(1-formylcyclohexyl)but-2-enoic acid
SMILESO=CC1(CC=CC(=O)O)CCCCC1
InChIInChI=1S/C11H16O3/c12-9-11(6-2-1-3-7-11)8-4-5-10(13)14/h4-5,9H,1-3,6-8H2,(H,13,14)
InChIKeyAEIUWLCHBLGQSO-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.17
Rot. Bonds4

About 4-(1-formylcyclohexyl)but-2-enoic acid

4-(1-formylcyclohexyl)but-2-enoic acid (PubChem CID 123160535) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-(1-formylcyclohexyl)but-2-enoic acid.

Molecular Properties

Compound Name4-(1-formylcyclohexyl)but-2-enoic acid
PubChem CID123160535
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name4-(1-formylcyclohexyl)but-2-enoic acid
SMILESO=CC1(CC=CC(=O)O)CCCCC1
InChIInChI=1S/C11H16O3/c12-9-11(6-2-1-3-7-11)8-4-5-10(13)14/h4-5,9H,1-3,6-8H2,(H,13,14)
InChIKeyAEIUWLCHBLGQSO-UHFFFAOYSA-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

methyl (E)-4-(1-formylcyclohexyl)but-2-enoate
CID 11241269
1-[(E)-3-chloroprop-2-enyl]cyclohexane-1-carbaldehyde
CID 131232284
(Z)-3-[1-(2-oxoethyl)cyclohexyl]prop-2-enoic acid
CID 10442666
4-(1-arsanylcyclobutyl)but-2-enoic acid
CID 173329893
1-(2-oxoethyl)cyclohexane-1-carbaldehyde
CID 89249551
cyclohexane;(E)-pent-2-enedioic acid
CID 174977639
methoxyethane;1-(2-oxoethyl)cyclohexane-1-carbaldehyde
CID 153333487
(E)-4-[[1-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid
CID 103249222
hepta-2,5-dienedioic acid
CID 74058962
(E)-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-2-enoic acid
CID 10729698
(E)-3-[1-[(10S)-10-methyl-11-oxoundecyl]cyclopentyl]prop-2-enoic acid
CID 162841867
cyclohexanecarbaldehyde;1-prop-2-enylcyclohexane-1-carbaldehyde
CID 158217292

Frequently Asked Questions

What is the IUPAC name of 4-(1-formylcyclohexyl)but-2-enoic acid?
The IUPAC name of 4-(1-formylcyclohexyl)but-2-enoic acid (CID 123160535) is 4-(1-formylcyclohexyl)but-2-enoic acid.
What is the SMILES notation for 4-(1-formylcyclohexyl)but-2-enoic acid?
The canonical SMILES for 4-(1-formylcyclohexyl)but-2-enoic acid is O=CC1(CC=CC(=O)O)CCCCC1.
What is the InChIKey of 4-(1-formylcyclohexyl)but-2-enoic acid?
The InChIKey is AEIUWLCHBLGQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c12-9-11(6-2-1-3-7-11)8-4-5-10(13)14/h4-5,9H,1-3,6-8H2,(H,13,14).
What are the key properties of 4-(1-formylcyclohexyl)but-2-enoic acid?
4-(1-formylcyclohexyl)but-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 4-(1-formylcyclohexyl)but-2-enoic acid is sourced from PubChem (CID 123160535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).