(1,2,2,3-tetrabutylcyclohexyl) 2-methylprop-2-enoate

C26H48O2 — CID 141243502

IUPAC(1,2,2,3-tetrabutylcyclohexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CCCC)CCCC(CCCC)C1(CCCC)CCCC
InChIInChI=1S/C26H48O2/c1-7-11-16-23-17-15-21-26(20-14-10-4,28-24(27)22(5)6)25(23,18-12-8-2)19-13-9-3/h23H,5,7-21H2,1-4,6H3
InChIKeyVZTQLNUROZIKDL-UHFFFAOYSA-N
MW392.67 g/mol
LogP8.39
Rot. Bonds14

About (1,2,2,3-tetrabutylcyclohexyl) 2-methylprop-2-enoate

(1,2,2,3-tetrabutylcyclohexyl) 2-methylprop-2-enoate (PubChem CID 141243502) has the molecular formula C26H48O2 and a molecular weight of 392.67 g/mol. Its IUPAC name is (1,2,2,3-tetrabutylcyclohexyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,2,2,3-tetrabutylcyclohexyl) 2-methylprop-2-enoate
PubChem CID141243502
Molecular FormulaC26H48O2
Molecular Weight392.67 g/mol
Exact Mass392.37
IUPAC Name(1,2,2,3-tetrabutylcyclohexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CCCC)CCCC(CCCC)C1(CCCC)CCCC
InChIInChI=1S/C26H48O2/c1-7-11-16-23-17-15-21-26(20-14-10-4,28-24(27)22(5)6)25(23,18-12-8-2)19-13-9-3/h23H,5,7-21H2,1-4,6H3
InChIKeyVZTQLNUROZIKDL-UHFFFAOYSA-N
XLogP8.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 58.39
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

(1-butyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl) 2-methylprop-2-enoate
CID 164546899
(4-butylcyclohexyl) 2-methylprop-2-enoate
CID 19083728
(1,2-diethylcyclooctyl) 2-methylprop-2-enoate
CID 175495311
[1-(2-bicyclo[2.2.1]heptanyl)-2-propylcyclohexyl] 2-methylprop-2-enoate
CID 122533352
1-ethenyl-2-hexylcyclopentan-1-ol
CID 118116896
(2-octadecylcyclohexyl) 2-methylprop-2-enoate
CID 141237308
[1-(5-hydroxypentyl)-2-methylcyclobutyl] 2-methylprop-2-enoate
CID 123644539
(3-decylcyclohexyl) 2-methylprop-2-enoate
CID 141237299
(1-methyl-4-pentyl-4-propylcyclohexyl) 2-methylprop-2-enoate
CID 145215472
1,2-dibutyl-1-cyclopentylcyclopentane
CID 174805114
(4-nonylcyclohexyl) 2-methylprop-2-enoate
CID 141237341
carboxyoxyperoxy (1,2-dibutylcyclohexyl) carbonate
CID 91559865

Frequently Asked Questions

What is the IUPAC name of (1,2,2,3-tetrabutylcyclohexyl) 2-methylprop-2-enoate?
The IUPAC name of (1,2,2,3-tetrabutylcyclohexyl) 2-methylprop-2-enoate (CID 141243502) is (1,2,2,3-tetrabutylcyclohexyl) 2-methylprop-2-enoate.
What is the SMILES notation for (1,2,2,3-tetrabutylcyclohexyl) 2-methylprop-2-enoate?
The canonical SMILES for (1,2,2,3-tetrabutylcyclohexyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CCCC)CCCC(CCCC)C1(CCCC)CCCC.
What is the InChIKey of (1,2,2,3-tetrabutylcyclohexyl) 2-methylprop-2-enoate?
The InChIKey is VZTQLNUROZIKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O2/c1-7-11-16-23-17-15-21-26(20-14-10-4,28-24(27)22(5)6)25(23,18-12-8-2)19-13-9-3/h23H,5,7-21H2,1-4,6H3.
What are the key properties of (1,2,2,3-tetrabutylcyclohexyl) 2-methylprop-2-enoate?
(1,2,2,3-tetrabutylcyclohexyl) 2-methylprop-2-enoate has a molecular weight of 392.67 g/mol, XLogP of 8.39, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2,3-tetrabutylcyclohexyl) 2-methylprop-2-enoate is sourced from PubChem (CID 141243502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).