1-[4-(hydroxymethyl)-1-methoxycyclohexyl]ethanone

C10H18O3 — CID 118221215

IUPAC1-[4-(hydroxymethyl)-1-methoxycyclohexyl]ethanone
SMILESCOC1(C(C)=O)CCC(CO)CC1
InChIInChI=1S/C10H18O3/c1-8(12)10(13-2)5-3-9(7-11)4-6-10/h9,11H,3-7H2,1-2H3
InChIKeyDMTBADYHWWNCFP-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.14
Rot. Bonds3

About 1-[4-(hydroxymethyl)-1-methoxycyclohexyl]ethanone

1-[4-(hydroxymethyl)-1-methoxycyclohexyl]ethanone (PubChem CID 118221215) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-1-methoxycyclohexyl]ethanone.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-1-methoxycyclohexyl]ethanone
PubChem CID118221215
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name1-[4-(hydroxymethyl)-1-methoxycyclohexyl]ethanone
SMILESCOC1(C(C)=O)CCC(CO)CC1
InChIInChI=1S/C10H18O3/c1-8(12)10(13-2)5-3-9(7-11)4-6-10/h9,11H,3-7H2,1-2H3
InChIKeyDMTBADYHWWNCFP-UHFFFAOYSA-N
XLogP1.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-1-methoxycyclohexyl]ethanone?
The IUPAC name of 1-[4-(hydroxymethyl)-1-methoxycyclohexyl]ethanone (CID 118221215) is 1-[4-(hydroxymethyl)-1-methoxycyclohexyl]ethanone.
What is the SMILES notation for 1-[4-(hydroxymethyl)-1-methoxycyclohexyl]ethanone?
The canonical SMILES for 1-[4-(hydroxymethyl)-1-methoxycyclohexyl]ethanone is COC1(C(C)=O)CCC(CO)CC1.
What is the InChIKey of 1-[4-(hydroxymethyl)-1-methoxycyclohexyl]ethanone?
The InChIKey is DMTBADYHWWNCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-8(12)10(13-2)5-3-9(7-11)4-6-10/h9,11H,3-7H2,1-2H3.
What are the key properties of 1-[4-(hydroxymethyl)-1-methoxycyclohexyl]ethanone?
1-[4-(hydroxymethyl)-1-methoxycyclohexyl]ethanone has a molecular weight of 186.25 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-1-methoxycyclohexyl]ethanone is sourced from PubChem (CID 118221215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).