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'}

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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).