4-hydroxy-5-methylidene-3-tridecylideneoxolan-2-one

C18H30O3 — CID 85079263

IUPAC4-hydroxy-5-methylidene-3-tridecylideneoxolan-2-one
SMILESC=C1OC(=O)C(=CCCCCCCCCCCCC)C1O
InChIInChI=1S/C18H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(19)15(2)21-18(16)20/h14,17,19H,2-13H2,1H3
InChIKeyWCKRVXUPNAUYPH-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.66
Rot. Bonds11

About 4-hydroxy-5-methylidene-3-tridecylideneoxolan-2-one

4-hydroxy-5-methylidene-3-tridecylideneoxolan-2-one (PubChem CID 85079263) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 4-hydroxy-5-methylidene-3-tridecylideneoxolan-2-one.

Molecular Properties

Compound Name4-hydroxy-5-methylidene-3-tridecylideneoxolan-2-one
PubChem CID85079263
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name4-hydroxy-5-methylidene-3-tridecylideneoxolan-2-one
SMILESC=C1OC(=O)C(=CCCCCCCCCCCCC)C1O
InChIInChI=1S/C18H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(19)15(2)21-18(16)20/h14,17,19H,2-13H2,1H3
InChIKeyWCKRVXUPNAUYPH-UHFFFAOYSA-N
XLogP4.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.66
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'}

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Related Compounds

(4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one
CID 162973629
(3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one
CID 163018544
(3Z)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one
CID 167996124
(3E,4R)-4-hydroxy-5-methylidene-3-[(E)-tetradec-11-enylidene]oxolan-2-one
CID 163029001
3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
CID 78381803
(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
(4R,5R)-3-decylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
CID 162991819
(3Z,4S)-4-ethenyl-3-hexylideneoxolan-2-one
CID 102379185
3-octylideneoxolane-2,5-dione
CID 90776314
(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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methylidene-3-tridecylideneoxolan-2-one?
The IUPAC name of 4-hydroxy-5-methylidene-3-tridecylideneoxolan-2-one (CID 85079263) is 4-hydroxy-5-methylidene-3-tridecylideneoxolan-2-one.
What is the SMILES notation for 4-hydroxy-5-methylidene-3-tridecylideneoxolan-2-one?
The canonical SMILES for 4-hydroxy-5-methylidene-3-tridecylideneoxolan-2-one is C=C1OC(=O)C(=CCCCCCCCCCCCC)C1O.
What is the InChIKey of 4-hydroxy-5-methylidene-3-tridecylideneoxolan-2-one?
The InChIKey is WCKRVXUPNAUYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(19)15(2)21-18(16)20/h14,17,19H,2-13H2,1H3.
What are the key properties of 4-hydroxy-5-methylidene-3-tridecylideneoxolan-2-one?
4-hydroxy-5-methylidene-3-tridecylideneoxolan-2-one has a molecular weight of 294.44 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methylidene-3-tridecylideneoxolan-2-one is sourced from PubChem (CID 85079263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).