2-(1-hydroxycyclohexyl)-2-methylbut-3-enal

C11H18O2 — CID 12757844

IUPAC2-(1-hydroxycyclohexyl)-2-methylbut-3-enal
SMILESC=CC(C)(C=O)C1(O)CCCCC1
InChIInChI=1S/C11H18O2/c1-3-10(2,9-12)11(13)7-5-4-6-8-11/h3,9,13H,1,4-8H2,2H3
InChIKeySOOUUMFMEBHDIB-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.07
Rot. Bonds3

About 2-(1-hydroxycyclohexyl)-2-methylbut-3-enal

2-(1-hydroxycyclohexyl)-2-methylbut-3-enal (PubChem CID 12757844) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexyl)-2-methylbut-3-enal.

Molecular Properties

Compound Name2-(1-hydroxycyclohexyl)-2-methylbut-3-enal
PubChem CID12757844
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-(1-hydroxycyclohexyl)-2-methylbut-3-enal
SMILESC=CC(C)(C=O)C1(O)CCCCC1
InChIInChI=1S/C11H18O2/c1-3-10(2,9-12)11(13)7-5-4-6-8-11/h3,9,13H,1,4-8H2,2H3
InChIKeySOOUUMFMEBHDIB-UHFFFAOYSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclohexyl)-2-methylbut-3-enal?
The IUPAC name of 2-(1-hydroxycyclohexyl)-2-methylbut-3-enal (CID 12757844) is 2-(1-hydroxycyclohexyl)-2-methylbut-3-enal.
What is the SMILES notation for 2-(1-hydroxycyclohexyl)-2-methylbut-3-enal?
The canonical SMILES for 2-(1-hydroxycyclohexyl)-2-methylbut-3-enal is C=CC(C)(C=O)C1(O)CCCCC1.
What is the InChIKey of 2-(1-hydroxycyclohexyl)-2-methylbut-3-enal?
The InChIKey is SOOUUMFMEBHDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-10(2,9-12)11(13)7-5-4-6-8-11/h3,9,13H,1,4-8H2,2H3.
What are the key properties of 2-(1-hydroxycyclohexyl)-2-methylbut-3-enal?
2-(1-hydroxycyclohexyl)-2-methylbut-3-enal has a molecular weight of 182.26 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclohexyl)-2-methylbut-3-enal is sourced from PubChem (CID 12757844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).