(3E,4S,5S)-4-hydroxy-5-methyl-3-tridecylideneoxolan-2-one

C18H32O3 — CID 142746546

IUPAC(3E,4S,5S)-4-hydroxy-5-methyl-3-tridecylideneoxolan-2-one
SMILESCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C18H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(19)15(2)21-18(16)20/h14-15,17,19H,3-13H2,1-2H3/b16-14+/t15-,17+/m0/s1
InChIKeyDXRLHJIVJXZHMR-SMJKGJDYSA-N
MW296.45 g/mol
LogP4.53
Rot. Bonds11

About (3E,4S,5S)-4-hydroxy-5-methyl-3-tridecylideneoxolan-2-one

(3E,4S,5S)-4-hydroxy-5-methyl-3-tridecylideneoxolan-2-one (PubChem CID 142746546) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is (3E,4S,5S)-4-hydroxy-5-methyl-3-tridecylideneoxolan-2-one.

Molecular Properties

Compound Name(3E,4S,5S)-4-hydroxy-5-methyl-3-tridecylideneoxolan-2-one
PubChem CID142746546
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name(3E,4S,5S)-4-hydroxy-5-methyl-3-tridecylideneoxolan-2-one
SMILESCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C18H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(19)15(2)21-18(16)20/h14-15,17,19H,3-13H2,1-2H3/b16-14+/t15-,17+/m0/s1
InChIKeyDXRLHJIVJXZHMR-SMJKGJDYSA-N
XLogP4.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.53
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)-4-hydroxy-5-methyl-3-tridecylideneoxolan-2-one?
The IUPAC name of (3E,4S,5S)-4-hydroxy-5-methyl-3-tridecylideneoxolan-2-one (CID 142746546) is (3E,4S,5S)-4-hydroxy-5-methyl-3-tridecylideneoxolan-2-one.
What is the SMILES notation for (3E,4S,5S)-4-hydroxy-5-methyl-3-tridecylideneoxolan-2-one?
The canonical SMILES for (3E,4S,5S)-4-hydroxy-5-methyl-3-tridecylideneoxolan-2-one is CCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O.
What is the InChIKey of (3E,4S,5S)-4-hydroxy-5-methyl-3-tridecylideneoxolan-2-one?
The InChIKey is DXRLHJIVJXZHMR-SMJKGJDYSA-N. The full InChI is InChI=1S/C18H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(19)15(2)21-18(16)20/h14-15,17,19H,3-13H2,1-2H3/b16-14+/t15-,17+/m0/s1.
What are the key properties of (3E,4S,5S)-4-hydroxy-5-methyl-3-tridecylideneoxolan-2-one?
(3E,4S,5S)-4-hydroxy-5-methyl-3-tridecylideneoxolan-2-one has a molecular weight of 296.45 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S,5S)-4-hydroxy-5-methyl-3-tridecylideneoxolan-2-one is sourced from PubChem (CID 142746546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).