(3E,4R,5S)-3-hexadec-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one

C23H38O4 — CID 10619674

IUPAC(3E,4R,5S)-3-hexadec-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
SMILESCCCCCCCCCCCCCC#C/C=C1/C(=O)O[C@@H](C)[C@@H]1OCOC
InChIInChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(26-19-25-3)20(2)27-23(21)24/h18,20,22H,4-15,19H2,1-3H3/b21-18+/t20-,22-/m0/s1
InChIKeyZYEFAVBNEMHNEN-JQZGAWOZSA-N
MW378.55 g/mol
LogP5.55
Rot. Bonds14

About (3E,4R,5S)-3-hexadec-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one

(3E,4R,5S)-3-hexadec-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one (PubChem CID 10619674) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is (3E,4R,5S)-3-hexadec-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3E,4R,5S)-3-hexadec-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
PubChem CID10619674
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name(3E,4R,5S)-3-hexadec-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
SMILESCCCCCCCCCCCCCC#C/C=C1/C(=O)O[C@@H](C)[C@@H]1OCOC
InChIInChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(26-19-25-3)20(2)27-23(21)24/h18,20,22H,4-15,19H2,1-3H3/b21-18+/t20-,22-/m0/s1
InChIKeyZYEFAVBNEMHNEN-JQZGAWOZSA-N
XLogP5.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Subamolide A
CID 16104909
Subamolide B
CID 16104907
Litseakolide E
CID 5316343
Litseakolide L
CID 46834844
Litseakolide D
CID 10446606
(2R,3aR,6Z,6aS)-3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one
CID 6482484
Litseakolide F
CID 10107956
Litseakolide G
CID 10424025
Kotolactone A
CID 11620599
(2S,3aR,6E,6aS)-3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one
CID 11627777
(3E,4R,5S)-3-dodecylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
CID 46834840
(3Z,4R,5S)-3-dodecylidene-4-hydroxy-5-methoxy-5-methyloxolan-2-one
CID 46834841

Frequently Asked Questions

What is the IUPAC name of (3E,4R,5S)-3-hexadec-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
The IUPAC name of (3E,4R,5S)-3-hexadec-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one (CID 10619674) is (3E,4R,5S)-3-hexadec-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one.
What is the SMILES notation for (3E,4R,5S)-3-hexadec-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
The canonical SMILES for (3E,4R,5S)-3-hexadec-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one is CCCCCCCCCCCCCC#C/C=C1/C(=O)O[C@@H](C)[C@@H]1OCOC.
What is the InChIKey of (3E,4R,5S)-3-hexadec-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
The InChIKey is ZYEFAVBNEMHNEN-JQZGAWOZSA-N. The full InChI is InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(26-19-25-3)20(2)27-23(21)24/h18,20,22H,4-15,19H2,1-3H3/b21-18+/t20-,22-/m0/s1.
What are the key properties of (3E,4R,5S)-3-hexadec-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
(3E,4R,5S)-3-hexadec-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one has a molecular weight of 378.55 g/mol, XLogP of 5.55, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R,5S)-3-hexadec-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one is sourced from PubChem (CID 10619674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).