(3Z,4R)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one

C19H32O3 — CID 53308122

IUPAC(3Z,4R)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one
SMILESC=C1OC(=O)/C(=C\CCCCCCCCCCCCC)[C@H]1O
InChIInChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15,18,20H,2-14H2,1H3/b17-15-/t18-/m0/s1
InChIKeyFCLYKYQBTSMTJB-SOBQPUOHSA-N
MW308.46 g/mol
LogP5.05
Rot. Bonds12

About (3Z,4R)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one

(3Z,4R)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one (PubChem CID 53308122) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (3Z,4R)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one.

Molecular Properties

Compound Name(3Z,4R)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one
PubChem CID53308122
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(3Z,4R)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one
SMILESC=C1OC(=O)/C(=C\CCCCCCCCCCCCC)[C@H]1O
InChIInChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15,18,20H,2-14H2,1H3/b17-15-/t18-/m0/s1
InChIKeyFCLYKYQBTSMTJB-SOBQPUOHSA-N
XLogP5.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.46
LogP ≤ 55.05
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 (3Z,4R)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one?
The IUPAC name of (3Z,4R)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one (CID 53308122) is (3Z,4R)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one.
What is the SMILES notation for (3Z,4R)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one?
The canonical SMILES for (3Z,4R)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one is C=C1OC(=O)/C(=C\CCCCCCCCCCCCC)[C@H]1O.
What is the InChIKey of (3Z,4R)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one?
The InChIKey is FCLYKYQBTSMTJB-SOBQPUOHSA-N. The full InChI is InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15,18,20H,2-14H2,1H3/b17-15-/t18-/m0/s1.
What are the key properties of (3Z,4R)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one?
(3Z,4R)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one has a molecular weight of 308.46 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4R)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one is sourced from PubChem (CID 53308122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).