bis[1-(2-hydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] carbonate

C27H50O5 — CID 66939694

IUPACbis[1-(2-hydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
SMILESCC(O)CC1(OC(=O)OC2(CC(C)O)CC(C)CCC2C(C)C)CC(C)CCC1C(C)C
InChIInChI=1S/C27H50O5/c1-17(2)23-11-9-19(5)13-26(23,15-21(7)28)31-25(30)32-27(16-22(8)29)14-20(6)10-12-24(27)18(3)4/h17-24,28-29H,9-16H2,1-8H3
InChIKeyGRXVLHSAOYWPCK-UHFFFAOYSA-N
MW454.69 g/mol
LogP6.34
Rot. Bonds8

About bis[1-(2-hydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] carbonate

bis[1-(2-hydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] carbonate (PubChem CID 66939694) has the molecular formula C27H50O5 and a molecular weight of 454.69 g/mol. Its IUPAC name is bis[1-(2-hydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] carbonate.

Molecular Properties

Compound Namebis[1-(2-hydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
PubChem CID66939694
Molecular FormulaC27H50O5
Molecular Weight454.69 g/mol
Exact Mass454.37
IUPAC Namebis[1-(2-hydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
SMILESCC(O)CC1(OC(=O)OC2(CC(C)O)CC(C)CCC2C(C)C)CC(C)CCC1C(C)C
InChIInChI=1S/C27H50O5/c1-17(2)23-11-9-19(5)13-26(23,15-21(7)28)31-25(30)32-27(16-22(8)29)14-20(6)10-12-24(27)18(3)4/h17-24,28-29H,9-16H2,1-8H3
InChIKeyGRXVLHSAOYWPCK-UHFFFAOYSA-N
XLogP6.34
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.69
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze bis[1-(2-hydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]ethanone
CID 142684025
1-(cyclopentylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
CID 55027769
(1,5-dimethyl-2-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate
CID 58602219
methyl [(1R,2S,5R)-5-methyl-1-[(E)-3-methylbut-1-enyl]-2-propan-2-ylcyclohexyl] carbonate
CID 10636655
1-(1-ethoxy-5-methyl-2-propan-2-ylcyclohexyl)propan-1-one
CID 83225587
(1R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491800
1-(1-hydroxyethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
CID 57200441
1-(hydroxymethyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 19844421
1-(2-hydroxypropyl)-3-methylcyclopentane-1-carboxylic acid
CID 79429056
ethyl 1-(ethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 54918720
2-[5-methyl-1-(methylamino)-2-propan-2-ylcyclohexyl]acetic acid
CID 65236938
1-(2-amino-2-oxoethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
CID 66599643

Frequently Asked Questions

What is the IUPAC name of bis[1-(2-hydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
The IUPAC name of bis[1-(2-hydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] carbonate (CID 66939694) is bis[1-(2-hydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] carbonate.
What is the SMILES notation for bis[1-(2-hydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
The canonical SMILES for bis[1-(2-hydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] carbonate is CC(O)CC1(OC(=O)OC2(CC(C)O)CC(C)CCC2C(C)C)CC(C)CCC1C(C)C.
What is the InChIKey of bis[1-(2-hydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
The InChIKey is GRXVLHSAOYWPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O5/c1-17(2)23-11-9-19(5)13-26(23,15-21(7)28)31-25(30)32-27(16-22(8)29)14-20(6)10-12-24(27)18(3)4/h17-24,28-29H,9-16H2,1-8H3.
What are the key properties of bis[1-(2-hydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] carbonate?
bis[1-(2-hydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] carbonate has a molecular weight of 454.69 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2-hydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] carbonate is sourced from PubChem (CID 66939694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).