(3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one

C19H30O3 — CID 101097673

IUPAC(3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one
SMILESCCCCCCCCCCCC#C/C=C1\C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15-16,18,20H,3-12H2,1-2H3/b17-15-/t16-,18+/m0/s1
InChIKeyJTEDQEGXOVHVOM-TUEARFBRSA-N
MW306.45 g/mol
LogP4.14
Rot. Bonds9

About (3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one

(3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one (PubChem CID 101097673) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one.

Molecular Properties

Compound Name(3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one
PubChem CID101097673
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one
SMILESCCCCCCCCCCCC#C/C=C1\C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15-16,18,20H,3-12H2,1-2H3/b17-15-/t16-,18+/m0/s1
InChIKeyJTEDQEGXOVHVOM-TUEARFBRSA-N
XLogP4.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.14
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
CID 78381803
(3E,4S,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one
CID 162941518
(3E,4S,5S)-4-hydroxy-5-methyl-3-undec-10-enylideneoxolan-2-one
CID 10084290
(3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one;(3S,4R,5R)-4-hydroxy-3-icos-11-ynyl-5-methyloxolan-2-one
CID 6712595
7-(2-butyl-5-oxocyclopent-3-en-1-ylidene)hept-5-ynoic acid
CID 88641425
methyl (7E)-7-[(3aS,6R,6aS)-2,2-dimethyl-6-octyl-4-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-5-ylidene]hept-5-ynoate
CID 14860162
(Z)-13-[(4S,5R)-4-hydroxy-5-methyl-2-oxooxolan-3-ylidene]tridec-2-enal
CID 162910919
(3aS,4S,6aS)-4-[(E)-dec-1-en-3-ynyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
CID 102049384
(3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one
CID 11077856
henicos-8-yne
CID 22224321
docosa-4,6-diynoic acid
CID 155657987
tricosa-2,4-diynal
CID 173210642

Frequently Asked Questions

What is the IUPAC name of (3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one?
The IUPAC name of (3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one (CID 101097673) is (3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one.
What is the SMILES notation for (3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one?
The canonical SMILES for (3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one is CCCCCCCCCCCC#C/C=C1\C(=O)O[C@@H](C)[C@H]1O.
What is the InChIKey of (3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one?
The InChIKey is JTEDQEGXOVHVOM-TUEARFBRSA-N. The full InChI is InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15-16,18,20H,3-12H2,1-2H3/b17-15-/t16-,18+/m0/s1.
What are the key properties of (3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one?
(3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one has a molecular weight of 306.45 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one is sourced from PubChem (CID 101097673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).