(3R)-4-[4-hydroxy-4-(3-hydroxybutoxy)butyl]cyclohexane-1,3-diol

C14H28O5 — CID 90224147

IUPAC(3R)-4-[4-hydroxy-4-(3-hydroxybutoxy)butyl]cyclohexane-1,3-diol
SMILESCC(O)CCOC(O)CCCC1CCC(O)C[C@H]1O
InChIInChI=1S/C14H28O5/c1-10(15)7-8-19-14(18)4-2-3-11-5-6-12(16)9-13(11)17/h10-18H,2-9H2,1H3/t10?,11?,12?,13-,14?/m1/s1
InChIKeyWUQARDJTXIWOKQ-JEFIIJIESA-N
MW276.37 g/mol
LogP0.78
Rot. Bonds8

About (3R)-4-[4-hydroxy-4-(3-hydroxybutoxy)butyl]cyclohexane-1,3-diol

(3R)-4-[4-hydroxy-4-(3-hydroxybutoxy)butyl]cyclohexane-1,3-diol (PubChem CID 90224147) has the molecular formula C14H28O5 and a molecular weight of 276.37 g/mol. Its IUPAC name is (3R)-4-[4-hydroxy-4-(3-hydroxybutoxy)butyl]cyclohexane-1,3-diol.

Molecular Properties

Compound Name(3R)-4-[4-hydroxy-4-(3-hydroxybutoxy)butyl]cyclohexane-1,3-diol
PubChem CID90224147
Molecular FormulaC14H28O5
Molecular Weight276.37 g/mol
Exact Mass276.19
IUPAC Name(3R)-4-[4-hydroxy-4-(3-hydroxybutoxy)butyl]cyclohexane-1,3-diol
SMILESCC(O)CCOC(O)CCCC1CCC(O)C[C@H]1O
InChIInChI=1S/C14H28O5/c1-10(15)7-8-19-14(18)4-2-3-11-5-6-12(16)9-13(11)17/h10-18H,2-9H2,1H3/t10?,11?,12?,13-,14?/m1/s1
InChIKeyWUQARDJTXIWOKQ-JEFIIJIESA-N
XLogP0.78
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-(4-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol
CID 154699574
7-(1-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol
CID 154699604
7-(3-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol
CID 154699899
(2S,3S,4R,5R,6R)-6-[(2S)-butan-2-yl]-3,5-dimethyloxane-2,4-diol
CID 11148373
2-(Diethoxymethyl)cyclohexan-1-ol
CID 13029006
(3S,4S,5S,6R)-3,5-dimethyl-6-(2-methylpropyl)oxane-2,4-diol
CID 101748781
(3S,4S,5S,6R)-6-cyclohexyl-3,5-dimethyloxane-2,4-diol
CID 101748782
(3R,4R,5R,6S)-3,5-dimethyl-6-(2-methylpropyl)oxane-2,4-diol
CID 102209063
(3R,4R,5R,6S)-6-cyclohexyl-3,5-dimethyloxane-2,4-diol
CID 102209064
(3S,5R)-3,5-Bis(1-ethoxyethoxy)-2-methylcyclohexanol
CID 53982091
2-Ethyl-1-propoxyheptane-1,3,7-triol
CID 57267390
5,5-Bis(1-ethoxyethoxy)-2-methylcyclohexan-1-ol
CID 67708656

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-hydroxy-4-(3-hydroxybutoxy)butyl]cyclohexane-1,3-diol?
The IUPAC name of (3R)-4-[4-hydroxy-4-(3-hydroxybutoxy)butyl]cyclohexane-1,3-diol (CID 90224147) is (3R)-4-[4-hydroxy-4-(3-hydroxybutoxy)butyl]cyclohexane-1,3-diol.
What is the SMILES notation for (3R)-4-[4-hydroxy-4-(3-hydroxybutoxy)butyl]cyclohexane-1,3-diol?
The canonical SMILES for (3R)-4-[4-hydroxy-4-(3-hydroxybutoxy)butyl]cyclohexane-1,3-diol is CC(O)CCOC(O)CCCC1CCC(O)C[C@H]1O.
What is the InChIKey of (3R)-4-[4-hydroxy-4-(3-hydroxybutoxy)butyl]cyclohexane-1,3-diol?
The InChIKey is WUQARDJTXIWOKQ-JEFIIJIESA-N. The full InChI is InChI=1S/C14H28O5/c1-10(15)7-8-19-14(18)4-2-3-11-5-6-12(16)9-13(11)17/h10-18H,2-9H2,1H3/t10?,11?,12?,13-,14?/m1/s1.
What are the key properties of (3R)-4-[4-hydroxy-4-(3-hydroxybutoxy)butyl]cyclohexane-1,3-diol?
(3R)-4-[4-hydroxy-4-(3-hydroxybutoxy)butyl]cyclohexane-1,3-diol has a molecular weight of 276.37 g/mol, XLogP of 0.78, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-hydroxy-4-(3-hydroxybutoxy)butyl]cyclohexane-1,3-diol is sourced from PubChem (CID 90224147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).