1-[4-(hydroxymethyl)cyclohexyl]-3-methylbut-3-en-2-one

C12H20O2 — CID 140538140

IUPAC1-[4-(hydroxymethyl)cyclohexyl]-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CC1CCC(CO)CC1
InChIInChI=1S/C12H20O2/c1-9(2)12(14)7-10-3-5-11(8-13)6-4-10/h10-11,13H,1,3-8H2,2H3
InChIKeyBHBRMFJIKHGMOE-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.32
Rot. Bonds4

About 1-[4-(hydroxymethyl)cyclohexyl]-3-methylbut-3-en-2-one

1-[4-(hydroxymethyl)cyclohexyl]-3-methylbut-3-en-2-one (PubChem CID 140538140) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)cyclohexyl]-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)cyclohexyl]-3-methylbut-3-en-2-one
PubChem CID140538140
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-[4-(hydroxymethyl)cyclohexyl]-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CC1CCC(CO)CC1
InChIInChI=1S/C12H20O2/c1-9(2)12(14)7-10-3-5-11(8-13)6-4-10/h10-11,13H,1,3-8H2,2H3
InChIKeyBHBRMFJIKHGMOE-UHFFFAOYSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)cyclohexyl]-3-methylbut-3-en-2-one?
The IUPAC name of 1-[4-(hydroxymethyl)cyclohexyl]-3-methylbut-3-en-2-one (CID 140538140) is 1-[4-(hydroxymethyl)cyclohexyl]-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-[4-(hydroxymethyl)cyclohexyl]-3-methylbut-3-en-2-one?
The canonical SMILES for 1-[4-(hydroxymethyl)cyclohexyl]-3-methylbut-3-en-2-one is C=C(C)C(=O)CC1CCC(CO)CC1.
What is the InChIKey of 1-[4-(hydroxymethyl)cyclohexyl]-3-methylbut-3-en-2-one?
The InChIKey is BHBRMFJIKHGMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9(2)12(14)7-10-3-5-11(8-13)6-4-10/h10-11,13H,1,3-8H2,2H3.
What are the key properties of 1-[4-(hydroxymethyl)cyclohexyl]-3-methylbut-3-en-2-one?
1-[4-(hydroxymethyl)cyclohexyl]-3-methylbut-3-en-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)cyclohexyl]-3-methylbut-3-en-2-one is sourced from PubChem (CID 140538140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).