(4-tert-butylcyclohexyl) 3-phenylprop-2-enoate

C19H26O2 — CID 154628422

IUPAC(4-tert-butylcyclohexyl) 3-phenylprop-2-enoate
SMILESCC(C)(C)C1CCC(OC(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C19H26O2/c1-19(2,3)16-10-12-17(13-11-16)21-18(20)14-9-15-7-5-4-6-8-15/h4-9,14,16-17H,10-13H2,1-3H3
InChIKeyGWJJBTZTKHXBDV-UHFFFAOYSA-N
MW286.42 g/mol
LogP4.85
Rot. Bonds3

About (4-tert-butylcyclohexyl) 3-phenylprop-2-enoate

(4-tert-butylcyclohexyl) 3-phenylprop-2-enoate (PubChem CID 154628422) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 3-phenylprop-2-enoate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 3-phenylprop-2-enoate
PubChem CID154628422
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name(4-tert-butylcyclohexyl) 3-phenylprop-2-enoate
SMILESCC(C)(C)C1CCC(OC(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C19H26O2/c1-19(2,3)16-10-12-17(13-11-16)21-18(20)14-9-15-7-5-4-6-8-15/h4-9,14,16-17H,10-13H2,1-3H3
InChIKeyGWJJBTZTKHXBDV-UHFFFAOYSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(4-tert-butylcyclohexylidene)amino] (E)-3-phenylprop-2-enoate
CID 680309
(1-formylpiperidin-4-yl) (E)-3-phenylprop-2-enoate
CID 75443536
oxolan-3-yl 3-phenylprop-2-enoate
CID 162506502
2-piperidin-4-ylpropan-2-yl (E)-3-phenylprop-2-enoate
CID 155075699
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 89402377
[8-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4-bicyclo[5.1.0]octanyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 145451136
(3-methyl-5-propan-2-ylcyclohexyl) (E)-3-phenylprop-2-enoate
CID 56687711
(4-propylcyclohexyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6048720
(E)-1-(4-tert-butylcyclohexen-1-yl)-3-phenylprop-2-en-1-one
CID 46910418
lanthanum;(E)-3-phenylprop-2-eneperoxoic acid
CID 122589716
2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate
CID 20838599
2-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 43341261

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 3-phenylprop-2-enoate?
The IUPAC name of (4-tert-butylcyclohexyl) 3-phenylprop-2-enoate (CID 154628422) is (4-tert-butylcyclohexyl) 3-phenylprop-2-enoate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 3-phenylprop-2-enoate?
The canonical SMILES for (4-tert-butylcyclohexyl) 3-phenylprop-2-enoate is CC(C)(C)C1CCC(OC(=O)C=Cc2ccccc2)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) 3-phenylprop-2-enoate?
The InChIKey is GWJJBTZTKHXBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O2/c1-19(2,3)16-10-12-17(13-11-16)21-18(20)14-9-15-7-5-4-6-8-15/h4-9,14,16-17H,10-13H2,1-3H3.
What are the key properties of (4-tert-butylcyclohexyl) 3-phenylprop-2-enoate?
(4-tert-butylcyclohexyl) 3-phenylprop-2-enoate has a molecular weight of 286.42 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 3-phenylprop-2-enoate is sourced from PubChem (CID 154628422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).