(3Z)-4,5,5-trimethyl-3-(2-methylpropylidene)oxolan-2-one

C11H18O2 — CID 23245214

IUPAC(3Z)-4,5,5-trimethyl-3-(2-methylpropylidene)oxolan-2-one
SMILESCC(C)/C=C1\C(=O)OC(C)(C)C1C
InChIInChI=1S/C11H18O2/c1-7(2)6-9-8(3)11(4,5)13-10(9)12/h6-8H,1-5H3/b9-6-
InChIKeyZSQITQTUQWOYQO-TWGQIWQCSA-N
MW182.26 g/mol
LogP2.54
Rot. Bonds1

About (3Z)-4,5,5-trimethyl-3-(2-methylpropylidene)oxolan-2-one

(3Z)-4,5,5-trimethyl-3-(2-methylpropylidene)oxolan-2-one (PubChem CID 23245214) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3Z)-4,5,5-trimethyl-3-(2-methylpropylidene)oxolan-2-one.

Molecular Properties

Compound Name(3Z)-4,5,5-trimethyl-3-(2-methylpropylidene)oxolan-2-one
PubChem CID23245214
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3Z)-4,5,5-trimethyl-3-(2-methylpropylidene)oxolan-2-one
SMILESCC(C)/C=C1\C(=O)OC(C)(C)C1C
InChIInChI=1S/C11H18O2/c1-7(2)6-9-8(3)11(4,5)13-10(9)12/h6-8H,1-5H3/b9-6-
InChIKeyZSQITQTUQWOYQO-TWGQIWQCSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-(chloromethylidene)-4-ethyl-5,5-dimethyloxolan-2-one
CID 14594385
(2R,5Z,6R)-2-tert-butyl-6-methyl-5-(2-methylpropylidene)-1,3-dioxan-4-one
CID 100924143
(4R,5Z)-4-methyl-5-(2-methylpropylidene)cyclopent-2-en-1-one
CID 101345011
2-(2-methylpropylidene)-1,4-dioxaspiro[4.5]decan-3-one
CID 86108964
(3Z)-2,2-dimethyl-3-(2-methylpropylidene)cyclopropan-1-ol
CID 130355925
4,5,5-trimethyl-1,3-oxathiolan-2-one
CID 86010435
3,6-dimethyl-6-propan-2-yloxan-2-one
CID 140976692
3-hydroxy-3,4-dimethyl-4H-isochromen-1-one
CID 134855236
(5E)-5-(furan-2-ylmethylidene)-7-hydroxy-2,2,6-trimethyl-1,3-dioxepan-4-one
CID 146399166
(E)-1-(3,3-dimethyloxiran-2-yl)-4-methylpent-2-en-1-one
CID 13288666
(5E)-4-methyl-5-(2-methylpropylidene)pyrrol-2-one
CID 11309598
(12S,16E)-16-ethylidene-13,13-dimethyl-3,11,14-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8-tetraene-4,15-dione
CID 89338123

Frequently Asked Questions

What is the IUPAC name of (3Z)-4,5,5-trimethyl-3-(2-methylpropylidene)oxolan-2-one?
The IUPAC name of (3Z)-4,5,5-trimethyl-3-(2-methylpropylidene)oxolan-2-one (CID 23245214) is (3Z)-4,5,5-trimethyl-3-(2-methylpropylidene)oxolan-2-one.
What is the SMILES notation for (3Z)-4,5,5-trimethyl-3-(2-methylpropylidene)oxolan-2-one?
The canonical SMILES for (3Z)-4,5,5-trimethyl-3-(2-methylpropylidene)oxolan-2-one is CC(C)/C=C1\C(=O)OC(C)(C)C1C.
What is the InChIKey of (3Z)-4,5,5-trimethyl-3-(2-methylpropylidene)oxolan-2-one?
The InChIKey is ZSQITQTUQWOYQO-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H18O2/c1-7(2)6-9-8(3)11(4,5)13-10(9)12/h6-8H,1-5H3/b9-6-.
What are the key properties of (3Z)-4,5,5-trimethyl-3-(2-methylpropylidene)oxolan-2-one?
(3Z)-4,5,5-trimethyl-3-(2-methylpropylidene)oxolan-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4,5,5-trimethyl-3-(2-methylpropylidene)oxolan-2-one is sourced from PubChem (CID 23245214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).