4-(hydroxymethyl)-4-methoxycyclohexan-1-one

C8H14O3 — CID 123237522

IUPAC4-(hydroxymethyl)-4-methoxycyclohexan-1-one
SMILESCOC1(CO)CCC(=O)CC1
InChIInChI=1S/C8H14O3/c1-11-8(6-9)4-2-7(10)3-5-8/h9H,2-6H2,1H3
InChIKeyHQWJLMBWXAJKCR-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.51
Rot. Bonds2

About 4-(hydroxymethyl)-4-methoxycyclohexan-1-one

4-(hydroxymethyl)-4-methoxycyclohexan-1-one (PubChem CID 123237522) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 4-(hydroxymethyl)-4-methoxycyclohexan-1-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-4-methoxycyclohexan-1-one
PubChem CID123237522
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name4-(hydroxymethyl)-4-methoxycyclohexan-1-one
SMILESCOC1(CO)CCC(=O)CC1
InChIInChI=1S/C8H14O3/c1-11-8(6-9)4-2-7(10)3-5-8/h9H,2-6H2,1H3
InChIKeyHQWJLMBWXAJKCR-UHFFFAOYSA-N
XLogP0.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-4-methoxycyclohexan-1-one?
The IUPAC name of 4-(hydroxymethyl)-4-methoxycyclohexan-1-one (CID 123237522) is 4-(hydroxymethyl)-4-methoxycyclohexan-1-one.
What is the SMILES notation for 4-(hydroxymethyl)-4-methoxycyclohexan-1-one?
The canonical SMILES for 4-(hydroxymethyl)-4-methoxycyclohexan-1-one is COC1(CO)CCC(=O)CC1.
What is the InChIKey of 4-(hydroxymethyl)-4-methoxycyclohexan-1-one?
The InChIKey is HQWJLMBWXAJKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-11-8(6-9)4-2-7(10)3-5-8/h9H,2-6H2,1H3.
What are the key properties of 4-(hydroxymethyl)-4-methoxycyclohexan-1-one?
4-(hydroxymethyl)-4-methoxycyclohexan-1-one has a molecular weight of 158.20 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-4-methoxycyclohexan-1-one is sourced from PubChem (CID 123237522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).