5-hydroxy-4-(3,3,5,6,6-pentamethylhept-1-en-2-yl)oxolan-2-one

C16H28O3 — CID 123699777

IUPAC5-hydroxy-4-(3,3,5,6,6-pentamethylhept-1-en-2-yl)oxolan-2-one
SMILESC=C(C1CC(=O)OC1O)C(C)(C)CC(C)C(C)(C)C
InChIInChI=1S/C16H28O3/c1-10(15(3,4)5)9-16(6,7)11(2)12-8-13(17)19-14(12)18/h10,12,14,18H,2,8-9H2,1,3-7H3
InChIKeyNOQNDLHMJMGKTP-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.52
Rot. Bonds4

About 5-hydroxy-4-(3,3,5,6,6-pentamethylhept-1-en-2-yl)oxolan-2-one

5-hydroxy-4-(3,3,5,6,6-pentamethylhept-1-en-2-yl)oxolan-2-one (PubChem CID 123699777) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 5-hydroxy-4-(3,3,5,6,6-pentamethylhept-1-en-2-yl)oxolan-2-one.

Molecular Properties

Compound Name5-hydroxy-4-(3,3,5,6,6-pentamethylhept-1-en-2-yl)oxolan-2-one
PubChem CID123699777
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name5-hydroxy-4-(3,3,5,6,6-pentamethylhept-1-en-2-yl)oxolan-2-one
SMILESC=C(C1CC(=O)OC1O)C(C)(C)CC(C)C(C)(C)C
InChIInChI=1S/C16H28O3/c1-10(15(3,4)5)9-16(6,7)11(2)12-8-13(17)19-14(12)18/h10,12,14,18H,2,8-9H2,1,3-7H3
InChIKeyNOQNDLHMJMGKTP-UHFFFAOYSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-hydroxyoxolan-2-one
CID 60196231
5-(2,5-Dihydroxyoxolan-3-yl)-3-methylcyclohex-3-ene-1,2-dicarboxylic acid
CID 67933995
(3S,5S)-3-butyl-5-hydroxy-3-prop-1-en-2-yloxolan-2-one
CID 70164396
(3S,4S)-4-butyl-3-(hydroxymethyl)-3-prop-1-en-2-yloxolan-2-one
CID 70166547
Methyl 1-(2-hydroxyethyl)-2-methylidene-3-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 70504410
(3S)-5-hydroxy-3-(2-methylidenebutyl)oxolan-2-one
CID 70558809
[R*,R*]alpha-(2-Methylpropyl)-alpha-(propen-2-yl)-gamma-hydroxy-gamma-butyrolactone
CID 86751987
3-Hydroxy-7a-methyl-5-(4-methylpent-3-enyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 129126607
5-Hydroxy-4-(4,4,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)oxolan-2-one
CID 130382765
5-Hydroxy-3-(2-methylpropyl)-3-prop-1-en-2-yloxolan-2-one
CID 141592280
5-Hydroxy-3-(3-methylbutyl)-3-prop-1-en-2-yloxolan-2-one
CID 141592282
(3R,5R)-5-hydroxy-3-(3-methylbutyl)-3-prop-1-en-2-yloxolan-2-one
CID 142637913

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-(3,3,5,6,6-pentamethylhept-1-en-2-yl)oxolan-2-one?
The IUPAC name of 5-hydroxy-4-(3,3,5,6,6-pentamethylhept-1-en-2-yl)oxolan-2-one (CID 123699777) is 5-hydroxy-4-(3,3,5,6,6-pentamethylhept-1-en-2-yl)oxolan-2-one.
What is the SMILES notation for 5-hydroxy-4-(3,3,5,6,6-pentamethylhept-1-en-2-yl)oxolan-2-one?
The canonical SMILES for 5-hydroxy-4-(3,3,5,6,6-pentamethylhept-1-en-2-yl)oxolan-2-one is C=C(C1CC(=O)OC1O)C(C)(C)CC(C)C(C)(C)C.
What is the InChIKey of 5-hydroxy-4-(3,3,5,6,6-pentamethylhept-1-en-2-yl)oxolan-2-one?
The InChIKey is NOQNDLHMJMGKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-10(15(3,4)5)9-16(6,7)11(2)12-8-13(17)19-14(12)18/h10,12,14,18H,2,8-9H2,1,3-7H3.
What are the key properties of 5-hydroxy-4-(3,3,5,6,6-pentamethylhept-1-en-2-yl)oxolan-2-one?
5-hydroxy-4-(3,3,5,6,6-pentamethylhept-1-en-2-yl)oxolan-2-one has a molecular weight of 268.40 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-(3,3,5,6,6-pentamethylhept-1-en-2-yl)oxolan-2-one is sourced from PubChem (CID 123699777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).