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

C13H18O4 — CID 10561907

IUPAC(3E,4R,5S)-3-hex-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
SMILESCCCC#C/C=C1/C(=O)O[C@@H](C)[C@@H]1OCOC
InChIInChI=1S/C13H18O4/c1-4-5-6-7-8-11-12(16-9-15-3)10(2)17-13(11)14/h8,10,12H,4-5,9H2,1-3H3/b11-8+/t10-,12-/m0/s1
InChIKeyABJQPFCHOLNVRR-MEPBBVLVSA-N
MW238.28 g/mol
LogP1.65
Rot. Bonds4

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

(3E,4R,5S)-3-hex-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one (PubChem CID 10561907) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (3E,4R,5S)-3-hex-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3E,4R,5S)-3-hex-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
PubChem CID10561907
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(3E,4R,5S)-3-hex-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
SMILESCCCC#C/C=C1/C(=O)O[C@@H](C)[C@@H]1OCOC
InChIInChI=1S/C13H18O4/c1-4-5-6-7-8-11-12(16-9-15-3)10(2)17-13(11)14/h8,10,12H,4-5,9H2,1-3H3/b11-8+/t10-,12-/m0/s1
InChIKeyABJQPFCHOLNVRR-MEPBBVLVSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one
CID 101097673
3-(methoxymethoxy)-4-methylazetidin-2-one
CID 131993362
(5Z)-5-hex-2-ynylidenefuran-2-one
CID 5380634
(5S)-4-ethoxy-5-methyl-3-methylideneoxolan-2-one
CID 143981955
(2S,3S,6R)-6-methoxy-3-(methoxymethoxy)-2-methyloxan-4-one
CID 91801309
(3E,4S,5R)-3-ethylidene-5-(methoxymethoxymethyl)-4-methyloxolan-2-one
CID 11356099
(5S)-4-(methoxymethoxy)-3,5-dimethyl-5-(3-oxooct-4-ynyl)furan-2-one
CID 11055496
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
3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
CID 78381803
(3E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(10E)-10-[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxooxolan-3-ylidene]decylidene]-5-methyloxolan-2-one
CID 156755185
(4S,5R)-4,5-bis(methoxymethoxy)-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one
CID 134895890
(5S)-3-[8-hydroxy-12-[2-(2-undec-2-ynoxyethoxy)ethoxy]dodec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one
CID 10603582

Frequently Asked Questions

What is the IUPAC name of (3E,4R,5S)-3-hex-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
The IUPAC name of (3E,4R,5S)-3-hex-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one (CID 10561907) is (3E,4R,5S)-3-hex-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one.
What is the SMILES notation for (3E,4R,5S)-3-hex-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
The canonical SMILES for (3E,4R,5S)-3-hex-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one is CCCC#C/C=C1/C(=O)O[C@@H](C)[C@@H]1OCOC.
What is the InChIKey of (3E,4R,5S)-3-hex-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
The InChIKey is ABJQPFCHOLNVRR-MEPBBVLVSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-5-6-7-8-11-12(16-9-15-3)10(2)17-13(11)14/h8,10,12H,4-5,9H2,1-3H3/b11-8+/t10-,12-/m0/s1.
What are the key properties of (3E,4R,5S)-3-hex-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
(3E,4R,5S)-3-hex-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one has a molecular weight of 238.28 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R,5S)-3-hex-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one is sourced from PubChem (CID 10561907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).