ethyl (Z)-4,4-diethoxybut-2-enoate

C10H18O4 — CID 5355975

IUPACethyl (Z)-4,4-diethoxybut-2-enoate
SMILESCCOC(=O)/C=C\C(OCC)OCC
InChIInChI=1S/C10H18O4/c1-4-12-9(11)7-8-10(13-5-2)14-6-3/h7-8,10H,4-6H2,1-3H3/b8-7-
InChIKeyKVCGYYRCFAZDCV-FPLPWBNLSA-N
MW202.25 g/mol
LogP1.50
Rot. Bonds7

About ethyl (Z)-4,4-diethoxybut-2-enoate

ethyl (Z)-4,4-diethoxybut-2-enoate (PubChem CID 5355975) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is ethyl (Z)-4,4-diethoxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4,4-diethoxybut-2-enoate
PubChem CID5355975
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Nameethyl (Z)-4,4-diethoxybut-2-enoate
SMILESCCOC(=O)/C=C\C(OCC)OCC
InChIInChI=1S/C10H18O4/c1-4-12-9(11)7-8-10(13-5-2)14-6-3/h7-8,10H,4-6H2,1-3H3/b8-7-
InChIKeyKVCGYYRCFAZDCV-FPLPWBNLSA-N
XLogP1.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 4-hydroxyhex-2-enoate
CID 568162
ethyl 4-bromohex-2-enoate
CID 54551136
ethyl (E)-4-bromohex-2-enoate
CID 15382776
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E,4R)-4-hydroperoxyhex-2-enoate
CID 101260352
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
ethyl (Z)-pent-2-enoate
CID 11332473
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4,4-diethoxybut-2-enoate?
The IUPAC name of ethyl (Z)-4,4-diethoxybut-2-enoate (CID 5355975) is ethyl (Z)-4,4-diethoxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-4,4-diethoxybut-2-enoate?
The canonical SMILES for ethyl (Z)-4,4-diethoxybut-2-enoate is CCOC(=O)/C=C\C(OCC)OCC.
What is the InChIKey of ethyl (Z)-4,4-diethoxybut-2-enoate?
The InChIKey is KVCGYYRCFAZDCV-FPLPWBNLSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-12-9(11)7-8-10(13-5-2)14-6-3/h7-8,10H,4-6H2,1-3H3/b8-7-.
What are the key properties of ethyl (Z)-4,4-diethoxybut-2-enoate?
ethyl (Z)-4,4-diethoxybut-2-enoate has a molecular weight of 202.25 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4,4-diethoxybut-2-enoate is sourced from PubChem (CID 5355975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).