(3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one

C23H40O3 — CID 46237230

IUPAC(3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one
SMILESC=C1OC(=O)/C(=C/CCCCCCCCCCCCCCCCC)[C@H]1O
InChIInChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(24)20(2)26-23(21)25/h19,22,24H,2-18H2,1H3/b21-19+/t22-/m0/s1
InChIKeySQZLNCJQWPKOOM-KGAYOUTBSA-N
MW364.57 g/mol
LogP6.61
Rot. Bonds16

About (3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one

(3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one (PubChem CID 46237230) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is (3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one.

Molecular Properties

Compound Name(3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one
PubChem CID46237230
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Name(3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one
SMILESC=C1OC(=O)/C(=C/CCCCCCCCCCCCCCCCC)[C@H]1O
InChIInChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(24)20(2)26-23(21)25/h19,22,24H,2-18H2,1H3/b21-19+/t22-/m0/s1
InChIKeySQZLNCJQWPKOOM-KGAYOUTBSA-N
XLogP6.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 56.61
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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Frequently Asked Questions

What is the IUPAC name of (3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one?
The IUPAC name of (3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one (CID 46237230) is (3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one.
What is the SMILES notation for (3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one?
The canonical SMILES for (3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one is C=C1OC(=O)/C(=C/CCCCCCCCCCCCCCCCC)[C@H]1O.
What is the InChIKey of (3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one?
The InChIKey is SQZLNCJQWPKOOM-KGAYOUTBSA-N. The full InChI is InChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(24)20(2)26-23(21)25/h19,22,24H,2-18H2,1H3/b21-19+/t22-/m0/s1.
What are the key properties of (3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one?
(3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one has a molecular weight of 364.57 g/mol, XLogP of 6.61, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one is sourced from PubChem (CID 46237230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).