1-O-ethyl 7-O-methyl (E)-5,5-dimethylhept-2-enedioate

C12H20O4 — CID 140620850

IUPAC1-O-ethyl 7-O-methyl (E)-5,5-dimethylhept-2-enedioate
SMILESCCOC(=O)/C=C/CC(C)(C)CC(=O)OC
InChIInChI=1S/C12H20O4/c1-5-16-10(13)7-6-8-12(2,3)9-11(14)15-4/h6-7H,5,8-9H2,1-4H3/b7-6+
InChIKeyYCRJIVHRHLUUAY-VOTSOKGWSA-N
MW228.29 g/mol
LogP2.09
Rot. Bonds6

About 1-O-ethyl 7-O-methyl (E)-5,5-dimethylhept-2-enedioate

1-O-ethyl 7-O-methyl (E)-5,5-dimethylhept-2-enedioate (PubChem CID 140620850) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-O-ethyl 7-O-methyl (E)-5,5-dimethylhept-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 7-O-methyl (E)-5,5-dimethylhept-2-enedioate
PubChem CID140620850
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1-O-ethyl 7-O-methyl (E)-5,5-dimethylhept-2-enedioate
SMILESCCOC(=O)/C=C/CC(C)(C)CC(=O)OC
InChIInChI=1S/C12H20O4/c1-5-16-10(13)7-6-8-12(2,3)9-11(14)15-4/h6-7H,5,8-9H2,1-4H3/b7-6+
InChIKeyYCRJIVHRHLUUAY-VOTSOKGWSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.09
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

1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 118201
Asteriscunolide A
CID 13919624
(4Z,7E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919626
(4E,7E,10S)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919627
(4Z,7E)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 21725258
(4E,7E)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919623
Asteriscunolide B
CID 13919625
Ethyl (E)-6-Acetyloxy-5,5-methyl-2-hexenoate
CID 5468052
(4Z,7Z,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 38362320
5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 44511055
Ethyl (E)-7-Acetyloxy-5,5-dimethyl-2-heptenoate
CID 5468051
Ethyl (E)-7-Acetyloxy-6,6-dimethyl-2-heptenoate
CID 5468053

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 7-O-methyl (E)-5,5-dimethylhept-2-enedioate?
The IUPAC name of 1-O-ethyl 7-O-methyl (E)-5,5-dimethylhept-2-enedioate (CID 140620850) is 1-O-ethyl 7-O-methyl (E)-5,5-dimethylhept-2-enedioate.
What is the SMILES notation for 1-O-ethyl 7-O-methyl (E)-5,5-dimethylhept-2-enedioate?
The canonical SMILES for 1-O-ethyl 7-O-methyl (E)-5,5-dimethylhept-2-enedioate is CCOC(=O)/C=C/CC(C)(C)CC(=O)OC.
What is the InChIKey of 1-O-ethyl 7-O-methyl (E)-5,5-dimethylhept-2-enedioate?
The InChIKey is YCRJIVHRHLUUAY-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-16-10(13)7-6-8-12(2,3)9-11(14)15-4/h6-7H,5,8-9H2,1-4H3/b7-6+.
What are the key properties of 1-O-ethyl 7-O-methyl (E)-5,5-dimethylhept-2-enedioate?
1-O-ethyl 7-O-methyl (E)-5,5-dimethylhept-2-enedioate has a molecular weight of 228.29 g/mol, XLogP of 2.09, 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)-5,5-dimethylhept-2-enedioate is sourced from PubChem (CID 140620850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).