3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one

C21H34O5 — CID 76787670

IUPAC3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one
SMILESCC(C)=CCOCC1OC(=O)C(C)(OCC=C(C)C)C1OCC=C(C)C
InChIInChI=1S/C21H34O5/c1-15(2)8-11-23-14-18-19(24-12-9-16(3)4)21(7,20(22)26-18)25-13-10-17(5)6/h8-10,18-19H,11-14H2,1-7H3
InChIKeySTJSHKIVVQJKEQ-UHFFFAOYSA-N
MW366.50 g/mol
LogP3.99
Rot. Bonds10

About 3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one

3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one (PubChem CID 76787670) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one.

Molecular Properties

Compound Name3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one
PubChem CID76787670
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one
SMILESCC(C)=CCOCC1OC(=O)C(C)(OCC=C(C)C)C1OCC=C(C)C
InChIInChI=1S/C21H34O5/c1-15(2)8-11-23-14-18-19(24-12-9-16(3)4)21(7,20(22)26-18)25-13-10-17(5)6/h8-10,18-19H,11-14H2,1-7H3
InChIKeySTJSHKIVVQJKEQ-UHFFFAOYSA-N
XLogP3.99
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-3,4-bis(trimethylsilyloxy)-5-(trimethylsilyloxymethyl)oxolan-2-one
CID 523322
[(2R,3R,4R)-4-fluoro-4-methyl-3-oxaldehydoyloxy-5-oxooxolan-2-yl]methyl 2-oxoacetate
CID 169299253
5-(3-methylbut-2-enoxymethyl)-1,3-oxathiolane-2-thione
CID 101181867
[(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate
CID 14727490
(3S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 58701530
(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 11513798
3-(3-methylbut-2-enoxy)propanal
CID 14431844
3-(chloromethyl)-3-hydroxy-9-methyl-4,8-bis(3-methylbut-2-enoxy)-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
CID 122648045
(3R,6R)-6-[(2R,5R)-5-(3-methylbut-2-enoxy)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 153065809
(3R,4S,5R)-3-ethenyl-4-hydroxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methyloxolan-2-one
CID 134352834
3-methyl-1-prop-2-enoxybut-2-ene
CID 11366991
(E)-3-[(3S)-4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]prop-2-enal
CID 11267064

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one?
The IUPAC name of 3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one (CID 76787670) is 3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one.
What is the SMILES notation for 3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one?
The canonical SMILES for 3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one is CC(C)=CCOCC1OC(=O)C(C)(OCC=C(C)C)C1OCC=C(C)C.
What is the InChIKey of 3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one?
The InChIKey is STJSHKIVVQJKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5/c1-15(2)8-11-23-14-18-19(24-12-9-16(3)4)21(7,20(22)26-18)25-13-10-17(5)6/h8-10,18-19H,11-14H2,1-7H3.
What are the key properties of 3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one?
3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one has a molecular weight of 366.50 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one is sourced from PubChem (CID 76787670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).