(3E)-5-(2,2-dimethylpropoxymethyl)-5-(hydroxymethyl)-3-[5-methyl-3-(2-methylpropyl)hexylidene]oxolan-2-one

C22H40O4 — CID 11624847

IUPAC(3E)-5-(2,2-dimethylpropoxymethyl)-5-(hydroxymethyl)-3-[5-methyl-3-(2-methylpropyl)hexylidene]oxolan-2-one
SMILESCC(C)CC(C/C=C1\CC(CO)(COCC(C)(C)C)OC1=O)CC(C)C
InChIInChI=1S/C22H40O4/c1-16(2)10-18(11-17(3)4)8-9-19-12-22(13-23,26-20(19)24)15-25-14-21(5,6)7/h9,16-18,23H,8,10-15H2,1-7H3/b19-9+
InChIKeyOEXHUZRSQNHBKQ-DJKKODMXSA-N
MW368.56 g/mol
LogP4.75
Rot. Bonds10

About (3E)-5-(2,2-dimethylpropoxymethyl)-5-(hydroxymethyl)-3-[5-methyl-3-(2-methylpropyl)hexylidene]oxolan-2-one

(3E)-5-(2,2-dimethylpropoxymethyl)-5-(hydroxymethyl)-3-[5-methyl-3-(2-methylpropyl)hexylidene]oxolan-2-one (PubChem CID 11624847) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is (3E)-5-(2,2-dimethylpropoxymethyl)-5-(hydroxymethyl)-3-[5-methyl-3-(2-methylpropyl)hexylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-5-(2,2-dimethylpropoxymethyl)-5-(hydroxymethyl)-3-[5-methyl-3-(2-methylpropyl)hexylidene]oxolan-2-one
PubChem CID11624847
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name(3E)-5-(2,2-dimethylpropoxymethyl)-5-(hydroxymethyl)-3-[5-methyl-3-(2-methylpropyl)hexylidene]oxolan-2-one
SMILESCC(C)CC(C/C=C1\CC(CO)(COCC(C)(C)C)OC1=O)CC(C)C
InChIInChI=1S/C22H40O4/c1-16(2)10-18(11-17(3)4)8-9-19-12-22(13-23,26-20(19)24)15-25-14-21(5,6)7/h9,16-18,23H,8,10-15H2,1-7H3/b19-9+
InChIKeyOEXHUZRSQNHBKQ-DJKKODMXSA-N
XLogP4.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-(2,2-dimethylpropoxymethyl)-5-(hydroxymethyl)-3-[5-methyl-3-(2-methylpropyl)hexylidene]oxolan-2-one?
The IUPAC name of (3E)-5-(2,2-dimethylpropoxymethyl)-5-(hydroxymethyl)-3-[5-methyl-3-(2-methylpropyl)hexylidene]oxolan-2-one (CID 11624847) is (3E)-5-(2,2-dimethylpropoxymethyl)-5-(hydroxymethyl)-3-[5-methyl-3-(2-methylpropyl)hexylidene]oxolan-2-one.
What is the SMILES notation for (3E)-5-(2,2-dimethylpropoxymethyl)-5-(hydroxymethyl)-3-[5-methyl-3-(2-methylpropyl)hexylidene]oxolan-2-one?
The canonical SMILES for (3E)-5-(2,2-dimethylpropoxymethyl)-5-(hydroxymethyl)-3-[5-methyl-3-(2-methylpropyl)hexylidene]oxolan-2-one is CC(C)CC(C/C=C1\CC(CO)(COCC(C)(C)C)OC1=O)CC(C)C.
What is the InChIKey of (3E)-5-(2,2-dimethylpropoxymethyl)-5-(hydroxymethyl)-3-[5-methyl-3-(2-methylpropyl)hexylidene]oxolan-2-one?
The InChIKey is OEXHUZRSQNHBKQ-DJKKODMXSA-N. The full InChI is InChI=1S/C22H40O4/c1-16(2)10-18(11-17(3)4)8-9-19-12-22(13-23,26-20(19)24)15-25-14-21(5,6)7/h9,16-18,23H,8,10-15H2,1-7H3/b19-9+.
What are the key properties of (3E)-5-(2,2-dimethylpropoxymethyl)-5-(hydroxymethyl)-3-[5-methyl-3-(2-methylpropyl)hexylidene]oxolan-2-one?
(3E)-5-(2,2-dimethylpropoxymethyl)-5-(hydroxymethyl)-3-[5-methyl-3-(2-methylpropyl)hexylidene]oxolan-2-one has a molecular weight of 368.56 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(2,2-dimethylpropoxymethyl)-5-(hydroxymethyl)-3-[5-methyl-3-(2-methylpropyl)hexylidene]oxolan-2-one is sourced from PubChem (CID 11624847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).