(3E,4S,5R)-3-ethylidene-5-(methoxymethoxymethyl)-4-methyloxolan-2-one

C10H16O4 — CID 11356099

IUPAC(3E,4S,5R)-3-ethylidene-5-(methoxymethoxymethyl)-4-methyloxolan-2-one
SMILESC/C=C1/C(=O)O[C@@H](COCOC)[C@H]1C
InChIInChI=1S/C10H16O4/c1-4-8-7(2)9(14-10(8)11)5-13-6-12-3/h4,7,9H,5-6H2,1-3H3/b8-4+/t7-,9-/m0/s1
InChIKeySUSOJAWYAWLIDB-UPZXOSSISA-N
MW200.23 g/mol
LogP1.11
Rot. Bonds4

About (3E,4S,5R)-3-ethylidene-5-(methoxymethoxymethyl)-4-methyloxolan-2-one

(3E,4S,5R)-3-ethylidene-5-(methoxymethoxymethyl)-4-methyloxolan-2-one (PubChem CID 11356099) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (3E,4S,5R)-3-ethylidene-5-(methoxymethoxymethyl)-4-methyloxolan-2-one.

Molecular Properties

Compound Name(3E,4S,5R)-3-ethylidene-5-(methoxymethoxymethyl)-4-methyloxolan-2-one
PubChem CID11356099
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(3E,4S,5R)-3-ethylidene-5-(methoxymethoxymethyl)-4-methyloxolan-2-one
SMILESC/C=C1/C(=O)O[C@@H](COCOC)[C@H]1C
InChIInChI=1S/C10H16O4/c1-4-8-7(2)9(14-10(8)11)5-13-6-12-3/h4,7,9H,5-6H2,1-3H3/b8-4+/t7-,9-/m0/s1
InChIKeySUSOJAWYAWLIDB-UPZXOSSISA-N
XLogP1.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.11
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'}

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Related Compounds

2-(methoxymethoxymethyl)-3-methyloxirane
CID 88561796
2-(methoxymethoxymethyl)cyclopentane-1,3-dione
CID 23560436
(4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one
CID 11390632
2-ethyl-3-(methoxymethoxymethoxymethoxymethoxymethyl)oxirane
CID 88561804
(3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one
CID 134988868
3,4,5-tris(methoxymethoxy)-2-(methoxymethoxymethyl)-6-methylideneoxane
CID 73196468
7-methoxy-2-(methoxymethoxymethyl)-1-benzofuran-3-one
CID 18351832
4,5-bis(methoxymethyl)-1,3-dioxolan-2-one
CID 18353942
(3E,4R,5S)-3-hex-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
CID 10561907
(2R,3S)-2-(methoxymethoxymethyl)-3-pentyloxirane
CID 14928829
(3S,4R)-4-(methoxymethoxymethyl)-3-phenyloxolan-2-one
CID 11413679
(1R,2S,4S,5S,6S,7S)-5-(methoxymethoxymethyl)-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11149069

Frequently Asked Questions

What is the IUPAC name of (3E,4S,5R)-3-ethylidene-5-(methoxymethoxymethyl)-4-methyloxolan-2-one?
The IUPAC name of (3E,4S,5R)-3-ethylidene-5-(methoxymethoxymethyl)-4-methyloxolan-2-one (CID 11356099) is (3E,4S,5R)-3-ethylidene-5-(methoxymethoxymethyl)-4-methyloxolan-2-one.
What is the SMILES notation for (3E,4S,5R)-3-ethylidene-5-(methoxymethoxymethyl)-4-methyloxolan-2-one?
The canonical SMILES for (3E,4S,5R)-3-ethylidene-5-(methoxymethoxymethyl)-4-methyloxolan-2-one is C/C=C1/C(=O)O[C@@H](COCOC)[C@H]1C.
What is the InChIKey of (3E,4S,5R)-3-ethylidene-5-(methoxymethoxymethyl)-4-methyloxolan-2-one?
The InChIKey is SUSOJAWYAWLIDB-UPZXOSSISA-N. The full InChI is InChI=1S/C10H16O4/c1-4-8-7(2)9(14-10(8)11)5-13-6-12-3/h4,7,9H,5-6H2,1-3H3/b8-4+/t7-,9-/m0/s1.
What are the key properties of (3E,4S,5R)-3-ethylidene-5-(methoxymethoxymethyl)-4-methyloxolan-2-one?
(3E,4S,5R)-3-ethylidene-5-(methoxymethoxymethyl)-4-methyloxolan-2-one has a molecular weight of 200.23 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S,5R)-3-ethylidene-5-(methoxymethoxymethyl)-4-methyloxolan-2-one is sourced from PubChem (CID 11356099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).