tert-butyl 2-ethyl-4-[(1S,3S)-3-prop-2-enoxycyclohexyl]butanoate

C19H34O3 — CID 69494303

IUPACtert-butyl 2-ethyl-4-[(1S,3S)-3-prop-2-enoxycyclohexyl]butanoate
SMILESC=CCO[C@H]1CCC[C@@H](CCC(CC)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H34O3/c1-6-13-21-17-10-8-9-15(14-17)11-12-16(7-2)18(20)22-19(3,4)5/h6,15-17H,1,7-14H2,2-5H3/t15-,16?,17-/m0/s1
InChIKeyYKJSPULFYRDUFL-QRFGZVGRSA-N
MW310.48 g/mol
LogP4.90
Rot. Bonds8

About tert-butyl 2-ethyl-4-[(1S,3S)-3-prop-2-enoxycyclohexyl]butanoate

tert-butyl 2-ethyl-4-[(1S,3S)-3-prop-2-enoxycyclohexyl]butanoate (PubChem CID 69494303) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is tert-butyl 2-ethyl-4-[(1S,3S)-3-prop-2-enoxycyclohexyl]butanoate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-4-[(1S,3S)-3-prop-2-enoxycyclohexyl]butanoate
PubChem CID69494303
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Nametert-butyl 2-ethyl-4-[(1S,3S)-3-prop-2-enoxycyclohexyl]butanoate
SMILESC=CCO[C@H]1CCC[C@@H](CCC(CC)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H34O3/c1-6-13-21-17-10-8-9-15(14-17)11-12-16(7-2)18(20)22-19(3,4)5/h6,15-17H,1,7-14H2,2-5H3/t15-,16?,17-/m0/s1
InChIKeyYKJSPULFYRDUFL-QRFGZVGRSA-N
XLogP4.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-ethyl-4-[(1S,3S)-3-(2-oxoethoxy)cyclohexyl]butanoate
CID 87856888
sodium;3-bromoprop-1-ene;hydride;3-(3-methylpentyl)cyclohexan-1-ol;1-(3-methylpentyl)-3-prop-2-enoxycyclohexane
CID 158538575
cis-(1S,3R)-1-(methoxymethyl)-3-prop-2-enoxycyclohexane
CID 59659178
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[(4-prop-2-enoxycyclohexyl)methyl]propanoic acid
CID 174613059
tert-butyl 2-ethylnonanoate;ethane
CID 175268802
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
CID 145330639
1-O-tert-butyl 4-O,4-O-bis(prop-2-enyl) 1-amino-7-cyclohexylheptane-1,4,4-tricarboxylate
CID 67694815
(3S)-3-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90086761
1-methyl-3-prop-2-enoxycyclohexane
CID 90739915
tert-butyl (2S)-2-(aminomethyl)butanoate
CID 129371399
tert-butyl 2-(hydroxymethyl)butanoate
CID 87790819
3-(cyclobutylmethyl)-1-cyclopropyl-6-methylheptan-4-one
CID 59143537

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-4-[(1S,3S)-3-prop-2-enoxycyclohexyl]butanoate?
The IUPAC name of tert-butyl 2-ethyl-4-[(1S,3S)-3-prop-2-enoxycyclohexyl]butanoate (CID 69494303) is tert-butyl 2-ethyl-4-[(1S,3S)-3-prop-2-enoxycyclohexyl]butanoate.
What is the SMILES notation for tert-butyl 2-ethyl-4-[(1S,3S)-3-prop-2-enoxycyclohexyl]butanoate?
The canonical SMILES for tert-butyl 2-ethyl-4-[(1S,3S)-3-prop-2-enoxycyclohexyl]butanoate is C=CCO[C@H]1CCC[C@@H](CCC(CC)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-ethyl-4-[(1S,3S)-3-prop-2-enoxycyclohexyl]butanoate?
The InChIKey is YKJSPULFYRDUFL-QRFGZVGRSA-N. The full InChI is InChI=1S/C19H34O3/c1-6-13-21-17-10-8-9-15(14-17)11-12-16(7-2)18(20)22-19(3,4)5/h6,15-17H,1,7-14H2,2-5H3/t15-,16?,17-/m0/s1.
What are the key properties of tert-butyl 2-ethyl-4-[(1S,3S)-3-prop-2-enoxycyclohexyl]butanoate?
tert-butyl 2-ethyl-4-[(1S,3S)-3-prop-2-enoxycyclohexyl]butanoate has a molecular weight of 310.48 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-4-[(1S,3S)-3-prop-2-enoxycyclohexyl]butanoate is sourced from PubChem (CID 69494303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).