ethyl (2S)-2-benzyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-3-enoate

C20H28O4 — CID 14915683

IUPACethyl (2S)-2-benzyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-3-enoate
SMILESC=C(O[C@H]1CCCC[C@@H]1O)[C@](C)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C20H28O4/c1-4-23-19(22)20(3,14-16-10-6-5-7-11-16)15(2)24-18-13-9-8-12-17(18)21/h5-7,10-11,17-18,21H,2,4,8-9,12-14H2,1,3H3/t17-,18-,20-/m0/s1
InChIKeySQPNFVQTGLZEOH-BJLQDIEVSA-N
MW332.44 g/mol
LogP3.63
Rot. Bonds7

About ethyl (2S)-2-benzyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-3-enoate

ethyl (2S)-2-benzyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-3-enoate (PubChem CID 14915683) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is ethyl (2S)-2-benzyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-3-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-benzyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-3-enoate
PubChem CID14915683
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Nameethyl (2S)-2-benzyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-3-enoate
SMILESC=C(O[C@H]1CCCC[C@@H]1O)[C@](C)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C20H28O4/c1-4-23-19(22)20(3,14-16-10-6-5-7-11-16)15(2)24-18-13-9-8-12-17(18)21/h5-7,10-11,17-18,21H,2,4,8-9,12-14H2,1,3H3/t17-,18-,20-/m0/s1
InChIKeySQPNFVQTGLZEOH-BJLQDIEVSA-N
XLogP3.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(2-benzylprop-2-enyl)-2-methylpropanedioate
CID 15439087
(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 101480008
(2-hydroxycyclohexyl) N-benzylcarbamate
CID 174552580
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
ethyl prop-2-enoate;(2-hydroxycyclohexyl) 2,2-dimethylbutanoate
CID 91133199
diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate
CID 135197301
3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 103973782
3,3-dibenzyl-4-ethoxypent-4-en-2-one
CID 12735122
ethyl 2-amino-2-benzylbutanoate
CID 10857051
ethyl 2-(3,5-difluorophenyl)-2-methyl-3-phenylpropanoate
CID 117048127
ethyl 2-(2-hydroxycyclohexyl)-2-methylpropanoate
CID 165348974
diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate
CID 10498038

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-benzyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-3-enoate?
The IUPAC name of ethyl (2S)-2-benzyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-3-enoate (CID 14915683) is ethyl (2S)-2-benzyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-3-enoate.
What is the SMILES notation for ethyl (2S)-2-benzyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-3-enoate?
The canonical SMILES for ethyl (2S)-2-benzyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-3-enoate is C=C(O[C@H]1CCCC[C@@H]1O)[C@](C)(Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-benzyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-3-enoate?
The InChIKey is SQPNFVQTGLZEOH-BJLQDIEVSA-N. The full InChI is InChI=1S/C20H28O4/c1-4-23-19(22)20(3,14-16-10-6-5-7-11-16)15(2)24-18-13-9-8-12-17(18)21/h5-7,10-11,17-18,21H,2,4,8-9,12-14H2,1,3H3/t17-,18-,20-/m0/s1.
What are the key properties of ethyl (2S)-2-benzyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-3-enoate?
ethyl (2S)-2-benzyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-3-enoate has a molecular weight of 332.44 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-benzyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-3-enoate is sourced from PubChem (CID 14915683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).