1-O-ethyl 6-O-methyl (E)-3-methylhex-2-enedioate

C10H16O4 — CID 134916517

IUPAC1-O-ethyl 6-O-methyl (E)-3-methylhex-2-enedioate
SMILESCCOC(=O)/C=C(\C)CCC(=O)OC
InChIInChI=1S/C10H16O4/c1-4-14-10(12)7-8(2)5-6-9(11)13-3/h7H,4-6H2,1-3H3/b8-7+
InChIKeyTXTHUQKKWMYUJS-BQYQJAHWSA-N
MW200.23 g/mol
LogP1.45
Rot. Bonds5

About 1-O-ethyl 6-O-methyl (E)-3-methylhex-2-enedioate

1-O-ethyl 6-O-methyl (E)-3-methylhex-2-enedioate (PubChem CID 134916517) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 1-O-ethyl 6-O-methyl (E)-3-methylhex-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 6-O-methyl (E)-3-methylhex-2-enedioate
PubChem CID134916517
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name1-O-ethyl 6-O-methyl (E)-3-methylhex-2-enedioate
SMILESCCOC(=O)/C=C(\C)CCC(=O)OC
InChIInChI=1S/C10H16O4/c1-4-14-10(12)7-8(2)5-6-9(11)13-3/h7H,4-6H2,1-3H3/b8-7+
InChIKeyTXTHUQKKWMYUJS-BQYQJAHWSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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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Related Compounds

Geranyl tiglate
CID 5367785
Gefarnate
CID 5282182
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
Neryl propionate
CID 5365982
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Geranyl propionate
CID 5355853
Geranyl isovalerate
CID 5362830
Geranyl valerate
CID 5365850
Geranyl hexanoate
CID 5365992
Ethyl 3,7-dimethylocta-2,6-dienoate
CID 114614

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-methyl (E)-3-methylhex-2-enedioate?
The IUPAC name of 1-O-ethyl 6-O-methyl (E)-3-methylhex-2-enedioate (CID 134916517) is 1-O-ethyl 6-O-methyl (E)-3-methylhex-2-enedioate.
What is the SMILES notation for 1-O-ethyl 6-O-methyl (E)-3-methylhex-2-enedioate?
The canonical SMILES for 1-O-ethyl 6-O-methyl (E)-3-methylhex-2-enedioate is CCOC(=O)/C=C(\C)CCC(=O)OC.
What is the InChIKey of 1-O-ethyl 6-O-methyl (E)-3-methylhex-2-enedioate?
The InChIKey is TXTHUQKKWMYUJS-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-14-10(12)7-8(2)5-6-9(11)13-3/h7H,4-6H2,1-3H3/b8-7+.
What are the key properties of 1-O-ethyl 6-O-methyl (E)-3-methylhex-2-enedioate?
1-O-ethyl 6-O-methyl (E)-3-methylhex-2-enedioate has a molecular weight of 200.23 g/mol, XLogP of 1.45, 5 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 (E)-3-methylhex-2-enedioate is sourced from PubChem (CID 134916517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).