ethyl (E)-4-(4-hydroxycyclohexylidene)but-2-enoate

C12H18O3 — CID 100958566

IUPACethyl (E)-4-(4-hydroxycyclohexylidene)but-2-enoate
SMILESCCOC(=O)/C=C/C=C1CCC(O)CC1
InChIInChI=1S/C12H18O3/c1-2-15-12(14)5-3-4-10-6-8-11(13)9-7-10/h3-5,11,13H,2,6-9H2,1H3/b5-3+,10-4-
InChIKeyPYRCOXIYYMTMCX-DMXZVYFZSA-N
MW210.27 g/mol
LogP1.97
Rot. Bonds3

About ethyl (E)-4-(4-hydroxycyclohexylidene)but-2-enoate

ethyl (E)-4-(4-hydroxycyclohexylidene)but-2-enoate (PubChem CID 100958566) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl (E)-4-(4-hydroxycyclohexylidene)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4-hydroxycyclohexylidene)but-2-enoate
PubChem CID100958566
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl (E)-4-(4-hydroxycyclohexylidene)but-2-enoate
SMILESCCOC(=O)/C=C/C=C1CCC(O)CC1
InChIInChI=1S/C12H18O3/c1-2-15-12(14)5-3-4-10-6-8-11(13)9-7-10/h3-5,11,13H,2,6-9H2,1H3/b5-3+,10-4-
InChIKeyPYRCOXIYYMTMCX-DMXZVYFZSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-adamantylidene)but-2-enoate
CID 123602832
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
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ethyl (E)-4-(1-benzhydrylazetidin-3-ylidene)but-2-enoate
CID 86609282
4-O-[(1R)-3-ethenylcyclohex-2-en-1-yl] 1-O-ethyl (Z)-but-2-enedioate
CID 101345586
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
ethyl hepta-2,4-dienoate
CID 54483010
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl 3-cyclobutylprop-2-enoate
CID 54090850
ethyl 4-propylidenecyclohexane-1-carboxylate
CID 123984954
tert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate
CID 59547321
ethyl 2-cyclobutylideneacetate
CID 15724666

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4-hydroxycyclohexylidene)but-2-enoate?
The IUPAC name of ethyl (E)-4-(4-hydroxycyclohexylidene)but-2-enoate (CID 100958566) is ethyl (E)-4-(4-hydroxycyclohexylidene)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(4-hydroxycyclohexylidene)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(4-hydroxycyclohexylidene)but-2-enoate is CCOC(=O)/C=C/C=C1CCC(O)CC1.
What is the InChIKey of ethyl (E)-4-(4-hydroxycyclohexylidene)but-2-enoate?
The InChIKey is PYRCOXIYYMTMCX-DMXZVYFZSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-15-12(14)5-3-4-10-6-8-11(13)9-7-10/h3-5,11,13H,2,6-9H2,1H3/b5-3+,10-4-.
What are the key properties of ethyl (E)-4-(4-hydroxycyclohexylidene)but-2-enoate?
ethyl (E)-4-(4-hydroxycyclohexylidene)but-2-enoate has a molecular weight of 210.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4-hydroxycyclohexylidene)but-2-enoate is sourced from PubChem (CID 100958566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).