methyl 3,3-dimethoxy-2-propan-2-ylidenehexanoate

C12H22O4 — CID 174470023

IUPACmethyl 3,3-dimethoxy-2-propan-2-ylidenehexanoate
SMILESCCCC(OC)(OC)C(C(=O)OC)=C(C)C
InChIInChI=1S/C12H22O4/c1-7-8-12(15-5,16-6)10(9(2)3)11(13)14-4/h7-8H2,1-6H3
InChIKeyYGTGFADWBFZLCK-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.29
Rot. Bonds6

About methyl 3,3-dimethoxy-2-propan-2-ylidenehexanoate

methyl 3,3-dimethoxy-2-propan-2-ylidenehexanoate (PubChem CID 174470023) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is methyl 3,3-dimethoxy-2-propan-2-ylidenehexanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethoxy-2-propan-2-ylidenehexanoate
PubChem CID174470023
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namemethyl 3,3-dimethoxy-2-propan-2-ylidenehexanoate
SMILESCCCC(OC)(OC)C(C(=O)OC)=C(C)C
InChIInChI=1S/C12H22O4/c1-7-8-12(15-5,16-6)10(9(2)3)11(13)14-4/h7-8H2,1-6H3
InChIKeyYGTGFADWBFZLCK-UHFFFAOYSA-N
XLogP2.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.29
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'}

Analyze methyl 3,3-dimethoxy-2-propan-2-ylidenehexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate
CID 162939942
Dimethyl 3,3-dimethoxycyclobutene-1,2-dicarboxylate
CID 14942181
Dimethyl 2,2-dimethoxy-7-oxo-1,6-dioxaspiro[4.4]non-3-ene-3,4-dicarboxylate
CID 73069438
ethyl (2Z)-2-[1-(methoxymethoxy)ethylidene]hexanoate
CID 134932836
Methyl 5,6-diethyl-2-methyl-4-oxopyran-3-carboxylate
CID 164686035
Ethyl 5-ethyl-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 102183621
methyl 2-[(2R)-2-methoxy-3,4-dimethyl-5-oxofuran-2-yl]acetate
CID 163110790
dimethyl (Z)-2,3-dibutylbut-2-enedioate
CID 13358207
Methyl 2-propan-2-ylidenehexanoate
CID 13465716
1-O-butyl 4-O-methyl (Z)-2-butyl-3-methylbut-2-enedioate
CID 23073664
Methyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate
CID 54687069
Dimethyl 2,3-dibutylbut-2-enedioate
CID 86118407

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethoxy-2-propan-2-ylidenehexanoate?
The IUPAC name of methyl 3,3-dimethoxy-2-propan-2-ylidenehexanoate (CID 174470023) is methyl 3,3-dimethoxy-2-propan-2-ylidenehexanoate.
What is the SMILES notation for methyl 3,3-dimethoxy-2-propan-2-ylidenehexanoate?
The canonical SMILES for methyl 3,3-dimethoxy-2-propan-2-ylidenehexanoate is CCCC(OC)(OC)C(C(=O)OC)=C(C)C.
What is the InChIKey of methyl 3,3-dimethoxy-2-propan-2-ylidenehexanoate?
The InChIKey is YGTGFADWBFZLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-7-8-12(15-5,16-6)10(9(2)3)11(13)14-4/h7-8H2,1-6H3.
What are the key properties of methyl 3,3-dimethoxy-2-propan-2-ylidenehexanoate?
methyl 3,3-dimethoxy-2-propan-2-ylidenehexanoate has a molecular weight of 230.30 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethoxy-2-propan-2-ylidenehexanoate is sourced from PubChem (CID 174470023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).