benzene;cyclohexane;ethane-1,2-diol;hydrate

C14H26O3 — CID 174709660

IUPACbenzene;cyclohexane;ethane-1,2-diol;hydrate
SMILESC1CCCCC1.O.OCCO.c1ccccc1
InChIInChI=1S/C6H12.C6H6.C2H6O2.H2O/c2*1-2-4-6-5-3-1;3-1-2-4;/h1-6H2;1-6H;3-4H,1-2H2;1H2
InChIKeyOXTBQTRAXAUULP-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.17
Rot. Bonds1

About benzene;cyclohexane;ethane-1,2-diol;hydrate

benzene;cyclohexane;ethane-1,2-diol;hydrate (PubChem CID 174709660) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is benzene;cyclohexane;ethane-1,2-diol;hydrate.

Molecular Properties

Compound Namebenzene;cyclohexane;ethane-1,2-diol;hydrate
PubChem CID174709660
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Namebenzene;cyclohexane;ethane-1,2-diol;hydrate
SMILESC1CCCCC1.O.OCCO.c1ccccc1
InChIInChI=1S/C6H12.C6H6.C2H6O2.H2O/c2*1-2-4-6-5-3-1;3-1-2-4;/h1-6H2;1-6H;3-4H,1-2H2;1H2
InChIKeyOXTBQTRAXAUULP-UHFFFAOYSA-N
XLogP2.17
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzene;cyclohexane;ethane-1,2-diol;hydrate?
The IUPAC name of benzene;cyclohexane;ethane-1,2-diol;hydrate (CID 174709660) is benzene;cyclohexane;ethane-1,2-diol;hydrate.
What is the SMILES notation for benzene;cyclohexane;ethane-1,2-diol;hydrate?
The canonical SMILES for benzene;cyclohexane;ethane-1,2-diol;hydrate is C1CCCCC1.O.OCCO.c1ccccc1.
What is the InChIKey of benzene;cyclohexane;ethane-1,2-diol;hydrate?
The InChIKey is OXTBQTRAXAUULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12.C6H6.C2H6O2.H2O/c2*1-2-4-6-5-3-1;3-1-2-4;/h1-6H2;1-6H;3-4H,1-2H2;1H2.
What are the key properties of benzene;cyclohexane;ethane-1,2-diol;hydrate?
benzene;cyclohexane;ethane-1,2-diol;hydrate has a molecular weight of 242.36 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclohexane;ethane-1,2-diol;hydrate is sourced from PubChem (CID 174709660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).