1-O-ethyl 6-O-methyl 2-methylidenehexanedioate

C10H16O4 — CID 11535761

IUPAC1-O-ethyl 6-O-methyl 2-methylidenehexanedioate
SMILESC=C(CCCC(=O)OC)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-4-14-10(12)8(2)6-5-7-9(11)13-3/h2,4-7H2,1,3H3
InChIKeyKVDBPLMNLMBVFJ-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.45
Rot. Bonds6

About 1-O-ethyl 6-O-methyl 2-methylidenehexanedioate

1-O-ethyl 6-O-methyl 2-methylidenehexanedioate (PubChem CID 11535761) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 1-O-ethyl 6-O-methyl 2-methylidenehexanedioate.

Molecular Properties

Compound Name1-O-ethyl 6-O-methyl 2-methylidenehexanedioate
PubChem CID11535761
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name1-O-ethyl 6-O-methyl 2-methylidenehexanedioate
SMILESC=C(CCCC(=O)OC)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-4-14-10(12)8(2)6-5-7-9(11)13-3/h2,4-7H2,1,3H3
InChIKeyKVDBPLMNLMBVFJ-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.45
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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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-methyl 2-methylidenehexanedioate?
The IUPAC name of 1-O-ethyl 6-O-methyl 2-methylidenehexanedioate (CID 11535761) is 1-O-ethyl 6-O-methyl 2-methylidenehexanedioate.
What is the SMILES notation for 1-O-ethyl 6-O-methyl 2-methylidenehexanedioate?
The canonical SMILES for 1-O-ethyl 6-O-methyl 2-methylidenehexanedioate is C=C(CCCC(=O)OC)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 6-O-methyl 2-methylidenehexanedioate?
The InChIKey is KVDBPLMNLMBVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-14-10(12)8(2)6-5-7-9(11)13-3/h2,4-7H2,1,3H3.
What are the key properties of 1-O-ethyl 6-O-methyl 2-methylidenehexanedioate?
1-O-ethyl 6-O-methyl 2-methylidenehexanedioate has a molecular weight of 200.23 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-methyl 2-methylidenehexanedioate is sourced from PubChem (CID 11535761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).