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

C11H18O3 — CID 142746544

IUPAC(3E,4S,5S)-3-hexylidene-4-hydroxy-5-methyloxolan-2-one
SMILESCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C11H18O3/c1-3-4-5-6-7-9-10(12)8(2)14-11(9)13/h7-8,10,12H,3-6H2,1-2H3/b9-7+/t8-,10+/m0/s1
InChIKeySNDXBSGFPBRWRF-BJHGEIEHSA-N
MW198.26 g/mol
LogP1.80
Rot. Bonds4

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

(3E,4S,5S)-3-hexylidene-4-hydroxy-5-methyloxolan-2-one (PubChem CID 142746544) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (3E,4S,5S)-3-hexylidene-4-hydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3E,4S,5S)-3-hexylidene-4-hydroxy-5-methyloxolan-2-one
PubChem CID142746544
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(3E,4S,5S)-3-hexylidene-4-hydroxy-5-methyloxolan-2-one
SMILESCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C11H18O3/c1-3-4-5-6-7-9-10(12)8(2)14-11(9)13/h7-8,10,12H,3-6H2,1-2H3/b9-7+/t8-,10+/m0/s1
InChIKeySNDXBSGFPBRWRF-BJHGEIEHSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.80
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-hexylidene-4-hydroxy-5-methyloxolan-2-one?
The IUPAC name of (3E,4S,5S)-3-hexylidene-4-hydroxy-5-methyloxolan-2-one (CID 142746544) is (3E,4S,5S)-3-hexylidene-4-hydroxy-5-methyloxolan-2-one.
What is the SMILES notation for (3E,4S,5S)-3-hexylidene-4-hydroxy-5-methyloxolan-2-one?
The canonical SMILES for (3E,4S,5S)-3-hexylidene-4-hydroxy-5-methyloxolan-2-one is CCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O.
What is the InChIKey of (3E,4S,5S)-3-hexylidene-4-hydroxy-5-methyloxolan-2-one?
The InChIKey is SNDXBSGFPBRWRF-BJHGEIEHSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-5-6-7-9-10(12)8(2)14-11(9)13/h7-8,10,12H,3-6H2,1-2H3/b9-7+/t8-,10+/m0/s1.
What are the key properties of (3E,4S,5S)-3-hexylidene-4-hydroxy-5-methyloxolan-2-one?
(3E,4S,5S)-3-hexylidene-4-hydroxy-5-methyloxolan-2-one has a molecular weight of 198.26 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S,5S)-3-hexylidene-4-hydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 142746544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).