5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)-3-methyloxolan-2-one

C12H22O4 — CID 163139752

IUPAC5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)-3-methyloxolan-2-one
SMILESCC(C)CCC(O)C1(C)CC(CO)OC1=O
InChIInChI=1S/C12H22O4/c1-8(2)4-5-10(14)12(3)6-9(7-13)16-11(12)15/h8-10,13-14H,4-7H2,1-3H3
InChIKeyJIVJWIFUIZOUBV-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.10
Rot. Bonds5

About 5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)-3-methyloxolan-2-one

5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)-3-methyloxolan-2-one (PubChem CID 163139752) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)-3-methyloxolan-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)-3-methyloxolan-2-one
PubChem CID163139752
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)-3-methyloxolan-2-one
SMILESCC(C)CCC(O)C1(C)CC(CO)OC1=O
InChIInChI=1S/C12H22O4/c1-8(2)4-5-10(14)12(3)6-9(7-13)16-11(12)15/h8-10,13-14H,4-7H2,1-3H3
InChIKeyJIVJWIFUIZOUBV-UHFFFAOYSA-N
XLogP1.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(hydroxymethyl)-3,3-dimethyloxolan-2-one
CID 574735
(3R,5S)-5-(hydroxymethyl)-3-[(1S)-1-hydroxy-4-methylpentyl]oxolan-2-one
CID 38350557
5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)oxolan-2-one
CID 23872094
(3S,5S)-3-bromo-3-fluoro-5-(hydroxymethyl)oxolan-2-one
CID 129098089
(3R,4S,6R)-3-ethyl-4-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-one
CID 51693574
5-(hydroxymethyl)-3,3-bis(trifluoromethyl)oxolan-2-one
CID 14811838
(5R)-5-(hydroxymethyl)-3-propan-2-yl-1,3-oxazolidin-2-one
CID 2793991
1-(2,2-dimethylcyclopropyl)-4-methylpentan-1-ol
CID 107005279
ethane;5-(hydroxymethyl)oxolan-2-one
CID 142985862
3,3-diethyl-5-(2-iodoethyl)oxolan-2-one
CID 71417873
5-(hydroxymethyl)oxolan-2-one
CID 158931038
(3R,5R,8R)-3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 933014

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)-3-methyloxolan-2-one?
The IUPAC name of 5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)-3-methyloxolan-2-one (CID 163139752) is 5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)-3-methyloxolan-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)-3-methyloxolan-2-one?
The canonical SMILES for 5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)-3-methyloxolan-2-one is CC(C)CCC(O)C1(C)CC(CO)OC1=O.
What is the InChIKey of 5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)-3-methyloxolan-2-one?
The InChIKey is JIVJWIFUIZOUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-8(2)4-5-10(14)12(3)6-9(7-13)16-11(12)15/h8-10,13-14H,4-7H2,1-3H3.
What are the key properties of 5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)-3-methyloxolan-2-one?
5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)-3-methyloxolan-2-one has a molecular weight of 230.30 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)-3-methyloxolan-2-one is sourced from PubChem (CID 163139752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).