2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol

C23H44O2 — CID 19604775

IUPAC2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol
SMILESCC1CCC(C(C)C)C(C(CO)(CO)C2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C23H44O2/c1-15(2)19-9-7-17(5)11-21(19)23(13-24,14-25)22-12-18(6)8-10-20(22)16(3)4/h15-22,24-25H,7-14H2,1-6H3
InChIKeySOLROJARTSWBQK-UHFFFAOYSA-N
MW352.60 g/mol
LogP5.37
Rot. Bonds6

About 2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol

2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol (PubChem CID 19604775) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is 2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol.

Molecular Properties

Compound Name2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol
PubChem CID19604775
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Name2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol
SMILESCC1CCC(C(C)C)C(C(CO)(CO)C2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C23H44O2/c1-15(2)19-9-7-17(5)11-21(19)23(13-24,14-25)22-12-18(6)8-10-20(22)16(3)4/h15-22,24-25H,7-14H2,1-6H3
InChIKeySOLROJARTSWBQK-UHFFFAOYSA-N
XLogP5.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Myrtanol
CID 521314
Bicyclo(3.1.1)heptane-2-ethanol, 6,6-dimethyl-
CID 107330
Cyclohexanepropanol, 2,2,3,6-tetramethyl-alpha-propyl-
CID 22326187
(-)-cis-Myrtanol
CID 11084102
(1R,2S,5R)-6,6-Dimethylbicyclo(3.1.1)heptane-2-methanol
CID 117419
Tetrahydroabietyl alcohol
CID 114506
(-)-Myrtanol
CID 104476
Labdanediol
CID 11130717
trans-Myrtanol
CID 84880
cis-Myrtanol
CID 12313061
Hydroabietyl alcohols
CID 22812306
1-(5-hydroxy-3-methylpentyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 14239431

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol?
The IUPAC name of 2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol (CID 19604775) is 2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol.
What is the SMILES notation for 2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol?
The canonical SMILES for 2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol is CC1CCC(C(C)C)C(C(CO)(CO)C2CC(C)CCC2C(C)C)C1.
What is the InChIKey of 2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol?
The InChIKey is SOLROJARTSWBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O2/c1-15(2)19-9-7-17(5)11-21(19)23(13-24,14-25)22-12-18(6)8-10-20(22)16(3)4/h15-22,24-25H,7-14H2,1-6H3.
What are the key properties of 2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol?
2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol has a molecular weight of 352.60 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol is sourced from PubChem (CID 19604775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).