ethyl (E)-6-acetyloxy-4,4-dimethylhex-2-enoate

C12H20O4 — CID 10398885

IUPACethyl (E)-6-acetyloxy-4,4-dimethylhex-2-enoate
SMILESCCOC(=O)/C=C/C(C)(C)CCOC(C)=O
InChIInChI=1S/C12H20O4/c1-5-15-11(14)6-7-12(3,4)8-9-16-10(2)13/h6-7H,5,8-9H2,1-4H3/b7-6+
InChIKeyYQAJDLMTELUSRU-VOTSOKGWSA-N
MW228.29 g/mol
LogP2.09
Rot. Bonds6

About ethyl (E)-6-acetyloxy-4,4-dimethylhex-2-enoate

ethyl (E)-6-acetyloxy-4,4-dimethylhex-2-enoate (PubChem CID 10398885) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl (E)-6-acetyloxy-4,4-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-6-acetyloxy-4,4-dimethylhex-2-enoate
PubChem CID10398885
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl (E)-6-acetyloxy-4,4-dimethylhex-2-enoate
SMILESCCOC(=O)/C=C/C(C)(C)CCOC(C)=O
InChIInChI=1S/C12H20O4/c1-5-15-11(14)6-7-12(3,4)8-9-16-10(2)13/h6-7H,5,8-9H2,1-4H3/b7-6+
InChIKeyYQAJDLMTELUSRU-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

Butyl hex-2-enoate
CID 575426
Butyl (2E)-2-hexenoate
CID 5370502
(E)-2-Hexenyl (E)-2-hexenoate
CID 5369062
Ethyl (E)-6-Acetyloxy-5,5-methyl-2-hexenoate
CID 5468052
Ethyl (E)-7-Acetyloxy-5,5-dimethyl-2-heptenoate
CID 5468051
Ethyl (E)-7-Acetyloxy-6,6-dimethyl-2-heptenoate
CID 5468053
2-Hexenoic acid, 3-methylbutyl ester, (2E)-
CID 6442048
Ethyl 5-methylhex-2-enoate
CID 6436900
ethyl (E)-3,4,4-trimethylpent-2-enoate
CID 5369087
1,9-Diethyl (2E,7E)-nona-2,7-dienedioate
CID 10999125
5-Tert-butyl-2,5-dihydrofuran-2-one
CID 12374806
ethyl (E)-4,4-dimethylpent-2-enoate
CID 13618226

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-acetyloxy-4,4-dimethylhex-2-enoate?
The IUPAC name of ethyl (E)-6-acetyloxy-4,4-dimethylhex-2-enoate (CID 10398885) is ethyl (E)-6-acetyloxy-4,4-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E)-6-acetyloxy-4,4-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E)-6-acetyloxy-4,4-dimethylhex-2-enoate is CCOC(=O)/C=C/C(C)(C)CCOC(C)=O.
What is the InChIKey of ethyl (E)-6-acetyloxy-4,4-dimethylhex-2-enoate?
The InChIKey is YQAJDLMTELUSRU-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-15-11(14)6-7-12(3,4)8-9-16-10(2)13/h6-7H,5,8-9H2,1-4H3/b7-6+.
What are the key properties of ethyl (E)-6-acetyloxy-4,4-dimethylhex-2-enoate?
ethyl (E)-6-acetyloxy-4,4-dimethylhex-2-enoate 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 ethyl (E)-6-acetyloxy-4,4-dimethylhex-2-enoate is sourced from PubChem (CID 10398885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).