4-[2-(2,4-dihydroxy-3-methylcyclohexyl)propan-2-yl]-2-methylcyclohexane-1,3-diol

C17H32O4 — CID 159828028

IUPAC4-[2-(2,4-dihydroxy-3-methylcyclohexyl)propan-2-yl]-2-methylcyclohexane-1,3-diol
SMILESCC1C(O)CCC(C(C)(C)C2CCC(O)C(C)C2O)C1O
InChIInChI=1S/C17H32O4/c1-9-13(18)7-5-11(15(9)20)17(3,4)12-6-8-14(19)10(2)16(12)21/h9-16,18-21H,5-8H2,1-4H3
InChIKeyNNCDPJBTCROLDL-UHFFFAOYSA-N
MW300.44 g/mol
LogP1.55
Rot. Bonds2

About 4-[2-(2,4-dihydroxy-3-methylcyclohexyl)propan-2-yl]-2-methylcyclohexane-1,3-diol

4-[2-(2,4-dihydroxy-3-methylcyclohexyl)propan-2-yl]-2-methylcyclohexane-1,3-diol (PubChem CID 159828028) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 4-[2-(2,4-dihydroxy-3-methylcyclohexyl)propan-2-yl]-2-methylcyclohexane-1,3-diol.

Molecular Properties

Compound Name4-[2-(2,4-dihydroxy-3-methylcyclohexyl)propan-2-yl]-2-methylcyclohexane-1,3-diol
PubChem CID159828028
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name4-[2-(2,4-dihydroxy-3-methylcyclohexyl)propan-2-yl]-2-methylcyclohexane-1,3-diol
SMILESCC1C(O)CCC(C(C)(C)C2CCC(O)C(C)C2O)C1O
InChIInChI=1S/C17H32O4/c1-9-13(18)7-5-11(15(9)20)17(3,4)12-6-8-14(19)10(2)16(12)21/h9-16,18-21H,5-8H2,1-4H3
InChIKeyNNCDPJBTCROLDL-UHFFFAOYSA-N
XLogP1.55
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,5-trimethylcycloheptane-1,4-diol
CID 123379780
(1S,2S,5R)-2-tert-butyl-5-methylcyclohexan-1-ol
CID 92529738
(1R,2S,5R)-2-tert-butyl-5-methylcyclohexan-1-ol
CID 68635053
2-tert-butyl-3,4-dimethylcyclohexan-1-ol
CID 58534490
cyclohexane-1,2,3,4-tetrol;methanol
CID 70613200
cis-(1R,2S)-3-methylcyclopentane-1,2-diol
CID 66664692
(1S,2R,3S)-3-methylcyclopentane-1,2-diol
CID 11863599
(1R,2R,5S)-2-tert-butyl-5-hydroxycyclopentane-1-carboxylic acid
CID 101376982
(1S,2S,5R)-2-tert-butyl-5-hydroxycyclopentane-1-carboxylic acid
CID 101376983
(1R,2S,3R,4R)-cyclohexane-1,2,3,4-tetrol
CID 10176209
(1R,2S,4R)-2-tert-butylcyclohexane-1,4-diol
CID 124526361
3-hydroxy-2-methylcyclopentane-1-carboxylic acid
CID 55301199

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dihydroxy-3-methylcyclohexyl)propan-2-yl]-2-methylcyclohexane-1,3-diol?
The IUPAC name of 4-[2-(2,4-dihydroxy-3-methylcyclohexyl)propan-2-yl]-2-methylcyclohexane-1,3-diol (CID 159828028) is 4-[2-(2,4-dihydroxy-3-methylcyclohexyl)propan-2-yl]-2-methylcyclohexane-1,3-diol.
What is the SMILES notation for 4-[2-(2,4-dihydroxy-3-methylcyclohexyl)propan-2-yl]-2-methylcyclohexane-1,3-diol?
The canonical SMILES for 4-[2-(2,4-dihydroxy-3-methylcyclohexyl)propan-2-yl]-2-methylcyclohexane-1,3-diol is CC1C(O)CCC(C(C)(C)C2CCC(O)C(C)C2O)C1O.
What is the InChIKey of 4-[2-(2,4-dihydroxy-3-methylcyclohexyl)propan-2-yl]-2-methylcyclohexane-1,3-diol?
The InChIKey is NNCDPJBTCROLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-9-13(18)7-5-11(15(9)20)17(3,4)12-6-8-14(19)10(2)16(12)21/h9-16,18-21H,5-8H2,1-4H3.
What are the key properties of 4-[2-(2,4-dihydroxy-3-methylcyclohexyl)propan-2-yl]-2-methylcyclohexane-1,3-diol?
4-[2-(2,4-dihydroxy-3-methylcyclohexyl)propan-2-yl]-2-methylcyclohexane-1,3-diol has a molecular weight of 300.44 g/mol, XLogP of 1.55, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dihydroxy-3-methylcyclohexyl)propan-2-yl]-2-methylcyclohexane-1,3-diol is sourced from PubChem (CID 159828028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).