3-dodecylidene-4-hydroxy-5-methyloxolan-2-one

C17H30O3 — CID 78381803

IUPAC3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
SMILESCCCCCCCCCCCC=C1C(=O)OC(C)C1O
InChIInChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h13-14,16,18H,3-12H2,1-2H3
InChIKeyNSMMPEJLOMMKCX-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.14
Rot. Bonds10

About 3-dodecylidene-4-hydroxy-5-methyloxolan-2-one

3-dodecylidene-4-hydroxy-5-methyloxolan-2-one (PubChem CID 78381803) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 3-dodecylidene-4-hydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
PubChem CID78381803
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
SMILESCCCCCCCCCCCC=C1C(=O)OC(C)C1O
InChIInChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h13-14,16,18H,3-12H2,1-2H3
InChIKeyNSMMPEJLOMMKCX-UHFFFAOYSA-N
XLogP4.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-dodecylidene-4-hydroxy-5-methyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E,4S,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one
CID 162941518
(3E,4S,5S)-4-hydroxy-5-methyl-3-undec-10-enylideneoxolan-2-one
CID 10084290
(Z)-13-[(4S,5R)-4-hydroxy-5-methyl-2-oxooxolan-3-ylidene]tridec-2-enal
CID 162910919
(3E,4S,5R)-3-[(E,11R)-11,14-dihydroxytetradec-12-enylidene]-4-hydroxy-5-methyloxolan-2-one
CID 163002911
(3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one
CID 101097673
(4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one
CID 162973629
4-hydroxy-5-methylidene-3-tridecylideneoxolan-2-one
CID 85079263
(3Z)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one
CID 167996124
(3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one
CID 163018544
(4R,5R)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
CID 162991819
(4R,5S)-4-hydroxy-5-methoxy-5-methyl-3-tetradecylideneoxolan-2-one
CID 162986154
(4R,5S)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
CID 162991818

Frequently Asked Questions

What is the IUPAC name of 3-dodecylidene-4-hydroxy-5-methyloxolan-2-one?
The IUPAC name of 3-dodecylidene-4-hydroxy-5-methyloxolan-2-one (CID 78381803) is 3-dodecylidene-4-hydroxy-5-methyloxolan-2-one.
What is the SMILES notation for 3-dodecylidene-4-hydroxy-5-methyloxolan-2-one?
The canonical SMILES for 3-dodecylidene-4-hydroxy-5-methyloxolan-2-one is CCCCCCCCCCCC=C1C(=O)OC(C)C1O.
What is the InChIKey of 3-dodecylidene-4-hydroxy-5-methyloxolan-2-one?
The InChIKey is NSMMPEJLOMMKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h13-14,16,18H,3-12H2,1-2H3.
What are the key properties of 3-dodecylidene-4-hydroxy-5-methyloxolan-2-one?
3-dodecylidene-4-hydroxy-5-methyloxolan-2-one has a molecular weight of 282.42 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylidene-4-hydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 78381803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).