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

C11H18O4 — CID 10680136

IUPAC(3E,4R,5S)-3-butylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
SMILESCCC/C=C1/C(=O)O[C@@H](C)[C@@H]1OCOC
InChIInChI=1S/C11H18O4/c1-4-5-6-9-10(14-7-13-3)8(2)15-11(9)12/h6,8,10H,4-5,7H2,1-3H3/b9-6+/t8-,10-/m0/s1
InChIKeyDNILQDYENFVIPZ-FMZBDOAWSA-N
MW214.26 g/mol
LogP1.65
Rot. Bonds5

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

(3E,4R,5S)-3-butylidene-4-(methoxymethoxy)-5-methyloxolan-2-one (PubChem CID 10680136) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (3E,4R,5S)-3-butylidene-4-(methoxymethoxy)-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3E,4R,5S)-3-butylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
PubChem CID10680136
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(3E,4R,5S)-3-butylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
SMILESCCC/C=C1/C(=O)O[C@@H](C)[C@@H]1OCOC
InChIInChI=1S/C11H18O4/c1-4-5-6-9-10(14-7-13-3)8(2)15-11(9)12/h6,8,10H,4-5,7H2,1-3H3/b9-6+/t8-,10-/m0/s1
InChIKeyDNILQDYENFVIPZ-FMZBDOAWSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
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'}

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Related Compounds

1-Cyclobutene-1-carboxylic acid, 4,4-diethoxy-, ethyl ester
CID 10608664
Methyl 4,4-diethoxycyclobut-1-ene-1-carboxylate
CID 15000725
ethyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 44138400
(3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one
CID 10494450
methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 12996486
methyl (3aS,7aR)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 101778683
dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]butanedioate
CID 134859692
[(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate
CID 134860891
2-[2-[(E)-5-ethoxy-4-methyl-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 135010803
methyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate
CID 135039393
methyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 135044568
methyl (3aS,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 162415989

Frequently Asked Questions

What is the IUPAC name of (3E,4R,5S)-3-butylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
The IUPAC name of (3E,4R,5S)-3-butylidene-4-(methoxymethoxy)-5-methyloxolan-2-one (CID 10680136) is (3E,4R,5S)-3-butylidene-4-(methoxymethoxy)-5-methyloxolan-2-one.
What is the SMILES notation for (3E,4R,5S)-3-butylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
The canonical SMILES for (3E,4R,5S)-3-butylidene-4-(methoxymethoxy)-5-methyloxolan-2-one is CCC/C=C1/C(=O)O[C@@H](C)[C@@H]1OCOC.
What is the InChIKey of (3E,4R,5S)-3-butylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
The InChIKey is DNILQDYENFVIPZ-FMZBDOAWSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-5-6-9-10(14-7-13-3)8(2)15-11(9)12/h6,8,10H,4-5,7H2,1-3H3/b9-6+/t8-,10-/m0/s1.
What are the key properties of (3E,4R,5S)-3-butylidene-4-(methoxymethoxy)-5-methyloxolan-2-one?
(3E,4R,5S)-3-butylidene-4-(methoxymethoxy)-5-methyloxolan-2-one has a molecular weight of 214.26 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R,5S)-3-butylidene-4-(methoxymethoxy)-5-methyloxolan-2-one is sourced from PubChem (CID 10680136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).