5-(hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one

C12H22O4 — CID 23930375

IUPAC5-(hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one
SMILESCCC(C)CCC(O)C1CC(CO)OC1=O
InChIInChI=1S/C12H22O4/c1-3-8(2)4-5-11(14)10-6-9(7-13)16-12(10)15/h8-11,13-14H,3-7H2,1-2H3
InChIKeyKWEIJKWXQKCOKC-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.10
Rot. Bonds6

About 5-(hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one

5-(hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one (PubChem CID 23930375) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one
PubChem CID23930375
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name5-(hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one
SMILESCCC(C)CCC(O)C1CC(CO)OC1=O
InChIInChI=1S/C12H22O4/c1-3-8(2)4-5-11(14)10-6-9(7-13)16-12(10)15/h8-11,13-14H,3-7H2,1-2H3
InChIKeyKWEIJKWXQKCOKC-UHFFFAOYSA-N
XLogP1.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one?
The IUPAC name of 5-(hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one (CID 23930375) is 5-(hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one?
The canonical SMILES for 5-(hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one is CCC(C)CCC(O)C1CC(CO)OC1=O.
What is the InChIKey of 5-(hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one?
The InChIKey is KWEIJKWXQKCOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-8(2)4-5-11(14)10-6-9(7-13)16-12(10)15/h8-11,13-14H,3-7H2,1-2H3.
What are the key properties of 5-(hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one?
5-(hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one has a molecular weight of 230.30 g/mol, XLogP of 1.10, 6 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-methylhexyl)oxolan-2-one is sourced from PubChem (CID 23930375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).