methyl (2Z)-2-(4,5,5-trimethyl-2-oxooxolan-3-ylidene)acetate

C10H14O4 — CID 5970601

IUPACmethyl (2Z)-2-(4,5,5-trimethyl-2-oxooxolan-3-ylidene)acetate
SMILESCC1/C(=C/C(=O)OC)/C(=O)OC1(C)C
InChIInChI=1S/C10H14O4/c1-6-7(5-8(11)13-4)9(12)14-10(6,2)3/h5-6H,1-4H3/b7-5-
InChIKeyZNGFATGXGBKMQB-ALCCZGGFSA-N
MW198.22 g/mol
LogP1.20
Rot. Bonds2

About methyl (2Z)-2-(4,5,5-trimethyl-2-oxooxolan-3-ylidene)acetate

methyl (2Z)-2-(4,5,5-trimethyl-2-oxooxolan-3-ylidene)acetate (PubChem CID 5970601) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl (2Z)-2-(4,5,5-trimethyl-2-oxooxolan-3-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(4,5,5-trimethyl-2-oxooxolan-3-ylidene)acetate
PubChem CID5970601
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl (2Z)-2-(4,5,5-trimethyl-2-oxooxolan-3-ylidene)acetate
SMILESCC1/C(=C/C(=O)OC)/C(=O)OC1(C)C
InChIInChI=1S/C10H14O4/c1-6-7(5-8(11)13-4)9(12)14-10(6,2)3/h5-6H,1-4H3/b7-5-
InChIKeyZNGFATGXGBKMQB-ALCCZGGFSA-N
XLogP1.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity301

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Anthecotulide
CID 11962174
alpha-Methylene-beta-methyl-gamma,gamma-dimethyl-gamma-butyrolactone
CID 13999518
Acetoxyanthecotulide
CID 11522381
(4S)-4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-3-methylideneoxolan-2-one
CID 12050675
[(1R,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate
CID 49799790
(2S)-4-methyl-2-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]-2H-furan-5-one
CID 101413878
(Z)-2-methyl-3-[(2S,3S,4S)-4-methyl-3-[(Z)-3-methyl-4-oxopent-2-enyl]-5-oxooxolan-2-yl]prop-2-enal
CID 101663346
4-(3,7-Dimethyl-5-oxoocta-2,6-dienyl)-3-methylideneoxolan-2-one
CID 73154518
[(2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate
CID 171353063
(2R)-4-methyl-2-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]-2H-furan-5-one
CID 162913068
[(1S)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate
CID 163035026
7-Methyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
CID 12166819

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(4,5,5-trimethyl-2-oxooxolan-3-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-(4,5,5-trimethyl-2-oxooxolan-3-ylidene)acetate (CID 5970601) is methyl (2Z)-2-(4,5,5-trimethyl-2-oxooxolan-3-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(4,5,5-trimethyl-2-oxooxolan-3-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(4,5,5-trimethyl-2-oxooxolan-3-ylidene)acetate is CC1/C(=C/C(=O)OC)/C(=O)OC1(C)C.
What is the InChIKey of methyl (2Z)-2-(4,5,5-trimethyl-2-oxooxolan-3-ylidene)acetate?
The InChIKey is ZNGFATGXGBKMQB-ALCCZGGFSA-N. The full InChI is InChI=1S/C10H14O4/c1-6-7(5-8(11)13-4)9(12)14-10(6,2)3/h5-6H,1-4H3/b7-5-.
What are the key properties of methyl (2Z)-2-(4,5,5-trimethyl-2-oxooxolan-3-ylidene)acetate?
methyl (2Z)-2-(4,5,5-trimethyl-2-oxooxolan-3-ylidene)acetate has a molecular weight of 198.22 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(4,5,5-trimethyl-2-oxooxolan-3-ylidene)acetate is sourced from PubChem (CID 5970601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).