3-methyl-3-[1-(3-methylbuta-1,3-dien-2-yloxy)ethyl]oxolan-2-one

C12H18O3 — CID 165162707

IUPAC3-methyl-3-[1-(3-methylbuta-1,3-dien-2-yloxy)ethyl]oxolan-2-one
SMILESC=C(C)C(=C)OC(C)C1(C)CCOC1=O
InChIInChI=1S/C12H18O3/c1-8(2)9(3)15-10(4)12(5)6-7-14-11(12)13/h10H,1,3,6-7H2,2,4-5H3
InChIKeyFQGQBKOMRALNAU-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.43
Rot. Bonds4

About 3-methyl-3-[1-(3-methylbuta-1,3-dien-2-yloxy)ethyl]oxolan-2-one

3-methyl-3-[1-(3-methylbuta-1,3-dien-2-yloxy)ethyl]oxolan-2-one (PubChem CID 165162707) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-methyl-3-[1-(3-methylbuta-1,3-dien-2-yloxy)ethyl]oxolan-2-one.

Molecular Properties

Compound Name3-methyl-3-[1-(3-methylbuta-1,3-dien-2-yloxy)ethyl]oxolan-2-one
PubChem CID165162707
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-methyl-3-[1-(3-methylbuta-1,3-dien-2-yloxy)ethyl]oxolan-2-one
SMILESC=C(C)C(=C)OC(C)C1(C)CCOC1=O
InChIInChI=1S/C12H18O3/c1-8(2)9(3)15-10(4)12(5)6-7-14-11(12)13/h10H,1,3,6-7H2,2,4-5H3
InChIKeyFQGQBKOMRALNAU-UHFFFAOYSA-N
XLogP2.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-methyl-2-oxooxolan-3-yl]ethyl 2-methylprop-2-enoate
CID 166649248
1-(3-methyl-2-oxooxolan-3-yl)ethyl 2-methylprop-2-enoate
CID 132519026
propan-2-yl 3-(2-methylprop-2-enoyloxy)-2-oxooxolane-3-carboxylate
CID 141024126
methyl 2-(3-methyl-2-oxooxolan-3-yl)acetate
CID 86198190
N-(3-methyl-2-oxooxolan-3-yl)acetamide
CID 551291
(3S)-3-bromo-3-methyloxolan-2-one
CID 15939456
3-(aminomethyl)-3-methyloxolan-2-one
CID 90431319
(5S)-9,9-dimethyl-8-methylidene-2-oxaspiro[4.4]nonan-1-one
CID 10866939
3-acetyl-3-chloro(2,3-13C2)oxolan-2-one
CID 169432612
(3R)-3-methyl-3-[10-[(3R)-3-methyl-2-oxooxolan-3-yl]decyl]oxolan-2-one
CID 129405766
(4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate
CID 22168882
(3R)-3-methyl-2-oxooxolane-3-carbaldehyde
CID 95003018

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[1-(3-methylbuta-1,3-dien-2-yloxy)ethyl]oxolan-2-one?
The IUPAC name of 3-methyl-3-[1-(3-methylbuta-1,3-dien-2-yloxy)ethyl]oxolan-2-one (CID 165162707) is 3-methyl-3-[1-(3-methylbuta-1,3-dien-2-yloxy)ethyl]oxolan-2-one.
What is the SMILES notation for 3-methyl-3-[1-(3-methylbuta-1,3-dien-2-yloxy)ethyl]oxolan-2-one?
The canonical SMILES for 3-methyl-3-[1-(3-methylbuta-1,3-dien-2-yloxy)ethyl]oxolan-2-one is C=C(C)C(=C)OC(C)C1(C)CCOC1=O.
What is the InChIKey of 3-methyl-3-[1-(3-methylbuta-1,3-dien-2-yloxy)ethyl]oxolan-2-one?
The InChIKey is FQGQBKOMRALNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(2)9(3)15-10(4)12(5)6-7-14-11(12)13/h10H,1,3,6-7H2,2,4-5H3.
What are the key properties of 3-methyl-3-[1-(3-methylbuta-1,3-dien-2-yloxy)ethyl]oxolan-2-one?
3-methyl-3-[1-(3-methylbuta-1,3-dien-2-yloxy)ethyl]oxolan-2-one has a molecular weight of 210.27 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[1-(3-methylbuta-1,3-dien-2-yloxy)ethyl]oxolan-2-one is sourced from PubChem (CID 165162707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).