3-(3-methyl-1-propan-2-ylcyclohexyl)oxybutane-1,2,4-triol

C14H28O4 — CID 91080949

IUPAC3-(3-methyl-1-propan-2-ylcyclohexyl)oxybutane-1,2,4-triol
SMILESCC1CCCC(OC(CO)C(O)CO)(C(C)C)C1
InChIInChI=1S/C14H28O4/c1-10(2)14(6-4-5-11(3)7-14)18-13(9-16)12(17)8-15/h10-13,15-17H,4-9H2,1-3H3
InChIKeyISCUTBVDYXDSLL-UHFFFAOYSA-N
MW260.37 g/mol
LogP1.32
Rot. Bonds6

About 3-(3-methyl-1-propan-2-ylcyclohexyl)oxybutane-1,2,4-triol

3-(3-methyl-1-propan-2-ylcyclohexyl)oxybutane-1,2,4-triol (PubChem CID 91080949) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is 3-(3-methyl-1-propan-2-ylcyclohexyl)oxybutane-1,2,4-triol.

Molecular Properties

Compound Name3-(3-methyl-1-propan-2-ylcyclohexyl)oxybutane-1,2,4-triol
PubChem CID91080949
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Name3-(3-methyl-1-propan-2-ylcyclohexyl)oxybutane-1,2,4-triol
SMILESCC1CCCC(OC(CO)C(O)CO)(C(C)C)C1
InChIInChI=1S/C14H28O4/c1-10(2)14(6-4-5-11(3)7-14)18-13(9-16)12(17)8-15/h10-13,15-17H,4-9H2,1-3H3
InChIKeyISCUTBVDYXDSLL-UHFFFAOYSA-N
XLogP1.32
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methoxy-3-methylcyclohexyl)-2-methylpropan-1-ol
CID 116754943
1-(1-ethoxy-3-methylcyclohexyl)-2-methylpropan-1-ol
CID 116755202
cyclopropyl-(1-ethoxy-3-methylcyclohexyl)methanol
CID 116755285
1-(1-ethoxy-3-methylcyclohexyl)-2,2-dimethylpropan-1-ol
CID 116755351
3-methyl-1-propan-2-yl-1-[3-(2-propoxyethoxy)propoxy]cyclohexane
CID 67096024
1-(1-ethoxy-3-methylcyclohexyl)butan-1-ol
CID 116755188
[(3R)-3-methyl-1-propan-2-ylcyclohexyl] 2-[2-(2-methoxyethoxy)ethoxy]acetate
CID 18710600
cis-(1R,3R)-3-methyl-1-propan-2-ylcyclohexan-1-ol
CID 118858373
2-cyclohexyl-1-(1-ethoxy-3-methylcyclohexyl)ethanol
CID 116755222
(1-methoxy-3-methylcyclohexyl)-naphthalen-1-ylmethanol
CID 116755079
(4-chlorophenyl)-(1-ethoxy-3-methylcyclohexyl)methanol
CID 116755230
propane-1,2-diol;1-propan-2-yl-1-(1-propan-2-ylcyclohexyl)oxycyclohexane
CID 174297131

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1-propan-2-ylcyclohexyl)oxybutane-1,2,4-triol?
The IUPAC name of 3-(3-methyl-1-propan-2-ylcyclohexyl)oxybutane-1,2,4-triol (CID 91080949) is 3-(3-methyl-1-propan-2-ylcyclohexyl)oxybutane-1,2,4-triol.
What is the SMILES notation for 3-(3-methyl-1-propan-2-ylcyclohexyl)oxybutane-1,2,4-triol?
The canonical SMILES for 3-(3-methyl-1-propan-2-ylcyclohexyl)oxybutane-1,2,4-triol is CC1CCCC(OC(CO)C(O)CO)(C(C)C)C1.
What is the InChIKey of 3-(3-methyl-1-propan-2-ylcyclohexyl)oxybutane-1,2,4-triol?
The InChIKey is ISCUTBVDYXDSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4/c1-10(2)14(6-4-5-11(3)7-14)18-13(9-16)12(17)8-15/h10-13,15-17H,4-9H2,1-3H3.
What are the key properties of 3-(3-methyl-1-propan-2-ylcyclohexyl)oxybutane-1,2,4-triol?
3-(3-methyl-1-propan-2-ylcyclohexyl)oxybutane-1,2,4-triol has a molecular weight of 260.37 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1-propan-2-ylcyclohexyl)oxybutane-1,2,4-triol is sourced from PubChem (CID 91080949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).