ethyl (Z)-2-ethyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxybut-2-enoate

C14H24O4 — CID 10824978

IUPACethyl (Z)-2-ethyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxybut-2-enoate
SMILESCCOC(=O)/C(CC)=C(/C)O[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C14H24O4/c1-4-11(14(16)17-5-2)10(3)18-13-9-7-6-8-12(13)15/h12-13,15H,4-9H2,1-3H3/b11-10-/t12-,13-/m0/s1
InChIKeyDYAHZRUUNWAIDO-XOFVUTBISA-N
MW256.34 g/mol
LogP2.55
Rot. Bonds5

About ethyl (Z)-2-ethyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxybut-2-enoate

ethyl (Z)-2-ethyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxybut-2-enoate (PubChem CID 10824978) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is ethyl (Z)-2-ethyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-ethyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxybut-2-enoate
PubChem CID10824978
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nameethyl (Z)-2-ethyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxybut-2-enoate
SMILESCCOC(=O)/C(CC)=C(/C)O[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C14H24O4/c1-4-11(14(16)17-5-2)10(3)18-13-9-7-6-8-12(13)15/h12-13,15H,4-9H2,1-3H3/b11-10-/t12-,13-/m0/s1
InChIKeyDYAHZRUUNWAIDO-XOFVUTBISA-N
XLogP2.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(+/-)-Pyrenocine Q
CID 134143324
cyclohexyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54684901
methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclohexene-1-carboxylate
CID 14915699
methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclohexene-1-carboxylate
CID 14924825
methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclopentene-1-carboxylate
CID 134932834
methyl (Z)-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-2-enoate
CID 134996475
(r)-6-(1-Hydroxypentyl)-4-methoxy-5-methyl-2h-pyran-2-one
CID 172676199
6-(1-Hydroxypentyl)-4-methoxy-3-methylpyran-2-one
CID 163011882
(2-Hydroxycyclohexyl) 2,4,4-trimethylpent-2-enoate
CID 57070038
5-Cyclohexyloxycarbonyl-2-methylhexa-2,5-dienoic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 69061046
(E)-3-cyclohexyloxycarbonyl-2-ethylpent-2-enoic acid
CID 118363602
(Z)-3-cyclohexyloxycarbonyl-2-ethylpent-2-enoic acid
CID 118363605

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-ethyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxybut-2-enoate?
The IUPAC name of ethyl (Z)-2-ethyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxybut-2-enoate (CID 10824978) is ethyl (Z)-2-ethyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-ethyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxybut-2-enoate?
The canonical SMILES for ethyl (Z)-2-ethyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxybut-2-enoate is CCOC(=O)/C(CC)=C(/C)O[C@H]1CCCC[C@@H]1O.
What is the InChIKey of ethyl (Z)-2-ethyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxybut-2-enoate?
The InChIKey is DYAHZRUUNWAIDO-XOFVUTBISA-N. The full InChI is InChI=1S/C14H24O4/c1-4-11(14(16)17-5-2)10(3)18-13-9-7-6-8-12(13)15/h12-13,15H,4-9H2,1-3H3/b11-10-/t12-,13-/m0/s1.
What are the key properties of ethyl (Z)-2-ethyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxybut-2-enoate?
ethyl (Z)-2-ethyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxybut-2-enoate has a molecular weight of 256.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-ethyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxybut-2-enoate is sourced from PubChem (CID 10824978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).