bis[1-(4-butylcyclohexyl)ethyl] carbonate

C25H46O3 — CID 141418629

IUPACbis[1-(4-butylcyclohexyl)ethyl] carbonate
SMILESCCCCC1CCC(C(C)OC(=O)OC(C)C2CCC(CCCC)CC2)CC1
InChIInChI=1S/C25H46O3/c1-5-7-9-21-11-15-23(16-12-21)19(3)27-25(26)28-20(4)24-17-13-22(14-18-24)10-8-6-2/h19-24H,5-18H2,1-4H3
InChIKeyJNWRDASWAGJMNL-UHFFFAOYSA-N
MW394.64 g/mol
LogP7.91
Rot. Bonds10

About bis[1-(4-butylcyclohexyl)ethyl] carbonate

bis[1-(4-butylcyclohexyl)ethyl] carbonate (PubChem CID 141418629) has the molecular formula C25H46O3 and a molecular weight of 394.64 g/mol. Its IUPAC name is bis[1-(4-butylcyclohexyl)ethyl] carbonate.

Molecular Properties

Compound Namebis[1-(4-butylcyclohexyl)ethyl] carbonate
PubChem CID141418629
Molecular FormulaC25H46O3
Molecular Weight394.64 g/mol
Exact Mass394.34
IUPAC Namebis[1-(4-butylcyclohexyl)ethyl] carbonate
SMILESCCCCC1CCC(C(C)OC(=O)OC(C)C2CCC(CCCC)CC2)CC1
InChIInChI=1S/C25H46O3/c1-5-7-9-21-11-15-23(16-12-21)19(3)27-25(26)28-20(4)24-17-13-22(14-18-24)10-8-6-2/h19-24H,5-18H2,1-4H3
InChIKeyJNWRDASWAGJMNL-UHFFFAOYSA-N
XLogP7.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 4-butylcyclohexane-1-carboxylate
CID 60643355
2-[(1S)-1-(4-butylcyclohexyl)ethoxy]carbonylbenzoic acid
CID 7311848
1-(4-butylcyclohexyl)-2-methylpentan-1-ol
CID 114013662
(4-butylcyclohexyl)-cyclopropylmethanamine
CID 104994185
bis[5-bromo-1-(4-pentylcyclohexyl)pentyl] carbonate
CID 170781418
1-cyclopropylethyl ethyl carbonate
CID 173016533
propan-2-yl 2-[(4-butylcyclohexanecarbonyl)amino]acetate
CID 56551069
1-(4-butylcyclohexyl)-N-methylethanamine
CID 115780857
N-[(4-butylcyclohexyl)methyl]-2-methylpropan-1-amine
CID 63505259
2-chloro-2-(4-pentylcyclohexyl)acetic acid
CID 57228925
4-(4-pentylcyclohexyl)pentyl 4-butylcyclohexane-1-carboxylate
CID 23334914
N-[(4-butylcyclohexyl)methyl]-3-sulfanylbutanamide
CID 142228883

Frequently Asked Questions

What is the IUPAC name of bis[1-(4-butylcyclohexyl)ethyl] carbonate?
The IUPAC name of bis[1-(4-butylcyclohexyl)ethyl] carbonate (CID 141418629) is bis[1-(4-butylcyclohexyl)ethyl] carbonate.
What is the SMILES notation for bis[1-(4-butylcyclohexyl)ethyl] carbonate?
The canonical SMILES for bis[1-(4-butylcyclohexyl)ethyl] carbonate is CCCCC1CCC(C(C)OC(=O)OC(C)C2CCC(CCCC)CC2)CC1.
What is the InChIKey of bis[1-(4-butylcyclohexyl)ethyl] carbonate?
The InChIKey is JNWRDASWAGJMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O3/c1-5-7-9-21-11-15-23(16-12-21)19(3)27-25(26)28-20(4)24-17-13-22(14-18-24)10-8-6-2/h19-24H,5-18H2,1-4H3.
What are the key properties of bis[1-(4-butylcyclohexyl)ethyl] carbonate?
bis[1-(4-butylcyclohexyl)ethyl] carbonate has a molecular weight of 394.64 g/mol, XLogP of 7.91, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(4-butylcyclohexyl)ethyl] carbonate is sourced from PubChem (CID 141418629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).