(3E,4S,5S)-3-hexadecylidene-4-hydroxy-5-methyloxolan-2-one

C21H38O3 — CID 11089057

IUPAC(3E,4S,5S)-3-hexadecylidene-4-hydroxy-5-methyloxolan-2-one
SMILESCCCCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h17-18,20,22H,3-16H2,1-2H3/b19-17+/t18-,20+/m0/s1
InChIKeyLAJHPFCGLXGQIB-PZTJZYIESA-N
MW338.53 g/mol
LogP5.70
Rot. Bonds14

About (3E,4S,5S)-3-hexadecylidene-4-hydroxy-5-methyloxolan-2-one

(3E,4S,5S)-3-hexadecylidene-4-hydroxy-5-methyloxolan-2-one (PubChem CID 11089057) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is (3E,4S,5S)-3-hexadecylidene-4-hydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3E,4S,5S)-3-hexadecylidene-4-hydroxy-5-methyloxolan-2-one
PubChem CID11089057
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name(3E,4S,5S)-3-hexadecylidene-4-hydroxy-5-methyloxolan-2-one
SMILESCCCCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h17-18,20,22H,3-16H2,1-2H3/b19-17+/t18-,20+/m0/s1
InChIKeyLAJHPFCGLXGQIB-PZTJZYIESA-N
XLogP5.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.70
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,4S,5S)-3-hexadecylidene-4-hydroxy-5-methyloxolan-2-one?
The IUPAC name of (3E,4S,5S)-3-hexadecylidene-4-hydroxy-5-methyloxolan-2-one (CID 11089057) is (3E,4S,5S)-3-hexadecylidene-4-hydroxy-5-methyloxolan-2-one.
What is the SMILES notation for (3E,4S,5S)-3-hexadecylidene-4-hydroxy-5-methyloxolan-2-one?
The canonical SMILES for (3E,4S,5S)-3-hexadecylidene-4-hydroxy-5-methyloxolan-2-one is CCCCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O.
What is the InChIKey of (3E,4S,5S)-3-hexadecylidene-4-hydroxy-5-methyloxolan-2-one?
The InChIKey is LAJHPFCGLXGQIB-PZTJZYIESA-N. The full InChI is InChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h17-18,20,22H,3-16H2,1-2H3/b19-17+/t18-,20+/m0/s1.
What are the key properties of (3E,4S,5S)-3-hexadecylidene-4-hydroxy-5-methyloxolan-2-one?
(3E,4S,5S)-3-hexadecylidene-4-hydroxy-5-methyloxolan-2-one has a molecular weight of 338.53 g/mol, XLogP of 5.70, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S,5S)-3-hexadecylidene-4-hydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 11089057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).