4-[5-(5-hydroxyoxolan-3-yl)-2,5-dimethylhexan-2-yl]oxan-2-one

C17H30O4 — CID 138742562

IUPAC4-[5-(5-hydroxyoxolan-3-yl)-2,5-dimethylhexan-2-yl]oxan-2-one
SMILESCC(C)(CCC(C)(C)C1COC(O)C1)C1CCOC(=O)C1
InChIInChI=1S/C17H30O4/c1-16(2,12-5-8-20-14(18)9-12)6-7-17(3,4)13-10-15(19)21-11-13/h12-13,15,19H,5-11H2,1-4H3
InChIKeyKJJRWKUPASOLLL-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.13
Rot. Bonds5

About 4-[5-(5-hydroxyoxolan-3-yl)-2,5-dimethylhexan-2-yl]oxan-2-one

4-[5-(5-hydroxyoxolan-3-yl)-2,5-dimethylhexan-2-yl]oxan-2-one (PubChem CID 138742562) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 4-[5-(5-hydroxyoxolan-3-yl)-2,5-dimethylhexan-2-yl]oxan-2-one.

Molecular Properties

Compound Name4-[5-(5-hydroxyoxolan-3-yl)-2,5-dimethylhexan-2-yl]oxan-2-one
PubChem CID138742562
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name4-[5-(5-hydroxyoxolan-3-yl)-2,5-dimethylhexan-2-yl]oxan-2-one
SMILESCC(C)(CCC(C)(C)C1COC(O)C1)C1CCOC(=O)C1
InChIInChI=1S/C17H30O4/c1-16(2,12-5-8-20-14(18)9-12)6-7-17(3,4)13-10-15(19)21-11-13/h12-13,15,19H,5-11H2,1-4H3
InChIKeyKJJRWKUPASOLLL-UHFFFAOYSA-N
XLogP3.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-oxooxan-4-yl)butan-2-yl 2,2-dimethylbutanoate
CID 23561942
(5S)-5-tert-butyloxepan-2-one
CID 13139227
4-(1-nitroso-1-phosphanylethyl)oxolan-2-ol
CID 89132481
1,3-bis[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea
CID 11429856
4-(1-nitro-1-phosphanylethyl)oxolan-2-ol
CID 89132478
(4R)-4-(3-hydroxypentan-3-yl)oxolan-2-one
CID 102487996
2-(4,9-dioxo-1,5-dioxonan-7-yl)-2-methylbutanoic acid
CID 129188360
5-[2,12-dimethyl-7-oxo-12-(5-oxooxolan-3-yl)tridecan-2-yl]oxolan-2-one
CID 68581784
4-(sulfanylmethyl)oxan-2-one
CID 156711124
4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
CID 19385088
(4R)-4-(3-methylbut-3-enyl)oxan-2-one
CID 102135669
2-oxooxane-4-carboxylic acid
CID 69173486

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-hydroxyoxolan-3-yl)-2,5-dimethylhexan-2-yl]oxan-2-one?
The IUPAC name of 4-[5-(5-hydroxyoxolan-3-yl)-2,5-dimethylhexan-2-yl]oxan-2-one (CID 138742562) is 4-[5-(5-hydroxyoxolan-3-yl)-2,5-dimethylhexan-2-yl]oxan-2-one.
What is the SMILES notation for 4-[5-(5-hydroxyoxolan-3-yl)-2,5-dimethylhexan-2-yl]oxan-2-one?
The canonical SMILES for 4-[5-(5-hydroxyoxolan-3-yl)-2,5-dimethylhexan-2-yl]oxan-2-one is CC(C)(CCC(C)(C)C1COC(O)C1)C1CCOC(=O)C1.
What is the InChIKey of 4-[5-(5-hydroxyoxolan-3-yl)-2,5-dimethylhexan-2-yl]oxan-2-one?
The InChIKey is KJJRWKUPASOLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-16(2,12-5-8-20-14(18)9-12)6-7-17(3,4)13-10-15(19)21-11-13/h12-13,15,19H,5-11H2,1-4H3.
What are the key properties of 4-[5-(5-hydroxyoxolan-3-yl)-2,5-dimethylhexan-2-yl]oxan-2-one?
4-[5-(5-hydroxyoxolan-3-yl)-2,5-dimethylhexan-2-yl]oxan-2-one has a molecular weight of 298.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-hydroxyoxolan-3-yl)-2,5-dimethylhexan-2-yl]oxan-2-one is sourced from PubChem (CID 138742562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).