ethyl (E)-5-acetyloxy-4-methylhept-2-enoate

C12H20O4 — CID 14101659

IUPACethyl (E)-5-acetyloxy-4-methylhept-2-enoate
SMILESCCOC(=O)/C=C/C(C)C(CC)OC(C)=O
InChIInChI=1S/C12H20O4/c1-5-11(16-10(4)13)9(3)7-8-12(14)15-6-2/h7-9,11H,5-6H2,1-4H3/b8-7+
InChIKeyBNDQAJWHOFAHID-BQYQJAHWSA-N
MW228.29 g/mol
LogP2.08
Rot. Bonds6

About ethyl (E)-5-acetyloxy-4-methylhept-2-enoate

ethyl (E)-5-acetyloxy-4-methylhept-2-enoate (PubChem CID 14101659) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl (E)-5-acetyloxy-4-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-acetyloxy-4-methylhept-2-enoate
PubChem CID14101659
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl (E)-5-acetyloxy-4-methylhept-2-enoate
SMILESCCOC(=O)/C=C/C(C)C(CC)OC(C)=O
InChIInChI=1S/C12H20O4/c1-5-11(16-10(4)13)9(3)7-8-12(14)15-6-2/h7-9,11H,5-6H2,1-4H3/b8-7+
InChIKeyBNDQAJWHOFAHID-BQYQJAHWSA-N
XLogP2.08
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 ≤ 52.08
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

ethyl (E,4R,5R)-6,6-dichloro-5-hydroxy-4-methylhex-2-enoate
CID 132524974
ethyl 4-hydroxyhex-2-enoate
CID 568162
ethyl (E)-4-bromohex-2-enoate
CID 15382776
ethyl 4-bromohex-2-enoate
CID 54551136
ethyl (2E)-4,8-dimethylnona-2,7-dienoate
CID 11830711
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E,4R)-4-hydroperoxyhex-2-enoate
CID 101260352
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl (2E,4S,5R,6E)-5-hydroxy-4-methyl-7-tributylstannylocta-2,6-dienoate
CID 53362347
ethyl (Z)-4,4-diethoxybut-2-enoate
CID 5355975
4-O-(2-acetyloxy-1-bromo-2-oxoethyl) 1-O-ethyl (Z)-but-2-enedioate
CID 87705988
ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propan-2-ylhept-2-enoate
CID 102450905

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-acetyloxy-4-methylhept-2-enoate?
The IUPAC name of ethyl (E)-5-acetyloxy-4-methylhept-2-enoate (CID 14101659) is ethyl (E)-5-acetyloxy-4-methylhept-2-enoate.
What is the SMILES notation for ethyl (E)-5-acetyloxy-4-methylhept-2-enoate?
The canonical SMILES for ethyl (E)-5-acetyloxy-4-methylhept-2-enoate is CCOC(=O)/C=C/C(C)C(CC)OC(C)=O.
What is the InChIKey of ethyl (E)-5-acetyloxy-4-methylhept-2-enoate?
The InChIKey is BNDQAJWHOFAHID-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-11(16-10(4)13)9(3)7-8-12(14)15-6-2/h7-9,11H,5-6H2,1-4H3/b8-7+.
What are the key properties of ethyl (E)-5-acetyloxy-4-methylhept-2-enoate?
ethyl (E)-5-acetyloxy-4-methylhept-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-acetyloxy-4-methylhept-2-enoate is sourced from PubChem (CID 14101659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).