1-O-ethyl 7-O-methyl (E)-hept-2-enedioate

C10H16O4 — CID 140620855

IUPAC1-O-ethyl 7-O-methyl (E)-hept-2-enedioate
SMILESCCOC(=O)/C=C/CCCC(=O)OC
InChIInChI=1S/C10H16O4/c1-3-14-10(12)8-6-4-5-7-9(11)13-2/h6,8H,3-5,7H2,1-2H3/b8-6+
InChIKeyQOLBSOTUNXUCEG-SOFGYWHQSA-N
MW200.23 g/mol
LogP1.45
Rot. Bonds6

About 1-O-ethyl 7-O-methyl (E)-hept-2-enedioate

1-O-ethyl 7-O-methyl (E)-hept-2-enedioate (PubChem CID 140620855) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 1-O-ethyl 7-O-methyl (E)-hept-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 7-O-methyl (E)-hept-2-enedioate
PubChem CID140620855
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name1-O-ethyl 7-O-methyl (E)-hept-2-enedioate
SMILESCCOC(=O)/C=C/CCCC(=O)OC
InChIInChI=1S/C10H16O4/c1-3-14-10(12)8-6-4-5-7-9(11)13-2/h6,8H,3-5,7H2,1-2H3/b8-6+
InChIKeyQOLBSOTUNXUCEG-SOFGYWHQSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl undec-2-enedioate
CID 71341268
ethyl (E)-8-bromo-7-oxooct-2-enoate
CID 15519364
ethyl 8-bromooct-2-enoate
CID 71343467
ethyl (E)-7-aminohept-2-enoate
CID 55267330
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
methyl dec-5-enoate
CID 54534253
ethyl (2Z)-deca-2,9-dienoate
CID 141142906
methyl (Z)-undec-5-enoate
CID 11469683
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
(2-methoxy-2-oxoethyl) hexadec-2-enoate
CID 151623289
methyl dodec-5-enoate
CID 86010951

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 7-O-methyl (E)-hept-2-enedioate?
The IUPAC name of 1-O-ethyl 7-O-methyl (E)-hept-2-enedioate (CID 140620855) is 1-O-ethyl 7-O-methyl (E)-hept-2-enedioate.
What is the SMILES notation for 1-O-ethyl 7-O-methyl (E)-hept-2-enedioate?
The canonical SMILES for 1-O-ethyl 7-O-methyl (E)-hept-2-enedioate is CCOC(=O)/C=C/CCCC(=O)OC.
What is the InChIKey of 1-O-ethyl 7-O-methyl (E)-hept-2-enedioate?
The InChIKey is QOLBSOTUNXUCEG-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H16O4/c1-3-14-10(12)8-6-4-5-7-9(11)13-2/h6,8H,3-5,7H2,1-2H3/b8-6+.
What are the key properties of 1-O-ethyl 7-O-methyl (E)-hept-2-enedioate?
1-O-ethyl 7-O-methyl (E)-hept-2-enedioate 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 7-O-methyl (E)-hept-2-enedioate is sourced from PubChem (CID 140620855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).