ethane;3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane;hydrate

C15H36O4 — CID 145159351

IUPACethane;3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane;hydrate
SMILESCC.CC1CCCC(OCC(O)CO)C1.CCC.O
InChIInChI=1S/C10H20O3.C3H8.C2H6.H2O/c1-8-3-2-4-10(5-8)13-7-9(12)6-11;1-3-2;1-2;/h8-12H,2-7H2,1H3;3H2,1-2H3;1-2H3;1H2
InChIKeyKAXRYTGMLQDRKF-UHFFFAOYSA-N
MW280.45 g/mol
LogP2.55
Rot. Bonds4

About ethane;3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane;hydrate

ethane;3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane;hydrate (PubChem CID 145159351) has the molecular formula C15H36O4 and a molecular weight of 280.45 g/mol. Its IUPAC name is ethane;3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane;hydrate.

Molecular Properties

Compound Nameethane;3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane;hydrate
PubChem CID145159351
Molecular FormulaC15H36O4
Molecular Weight280.45 g/mol
Exact Mass280.26
IUPAC Nameethane;3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane;hydrate
SMILESCC.CC1CCCC(OCC(O)CO)C1.CCC.O
InChIInChI=1S/C10H20O3.C3H8.C2H6.H2O/c1-8-3-2-4-10(5-8)13-7-9(12)6-11;1-3-2;1-2;/h8-12H,2-7H2,1H3;3H2,1-2H3;1-2H3;1H2
InChIKeyKAXRYTGMLQDRKF-UHFFFAOYSA-N
XLogP2.55
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane
CID 143832011
1-(ethylamino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 43166266
1-(2-hydroxypropylamino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 60634608
1-(3-methylcyclohexyl)oxy-3-(pentan-2-ylamino)propan-2-ol
CID 60634369
3-amino-4-(3-methylcyclohexyl)oxybutan-1-ol
CID 64900085
(3-methylcyclohexyl) 2,3-dihydroxypropanoate;propane
CID 143971653
3-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]-4-methylpentan-1-ol
CID 104891895
1-(2-cyclopentyloxyethylamino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 63828739
1-[[(1R)-1-cyclopentylethyl]amino]-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 81394530
1-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]-2-methylpropan-2-ol
CID 65106025
3-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]-4-methoxybutan-1-ol
CID 106159746
1-(3-methylcyclohexyl)oxy-3-(2-propan-2-yloxyethylamino)propan-2-ol
CID 104760159

Frequently Asked Questions

What is the IUPAC name of ethane;3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane;hydrate?
The IUPAC name of ethane;3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane;hydrate (CID 145159351) is ethane;3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane;hydrate.
What is the SMILES notation for ethane;3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane;hydrate?
The canonical SMILES for ethane;3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane;hydrate is CC.CC1CCCC(OCC(O)CO)C1.CCC.O.
What is the InChIKey of ethane;3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane;hydrate?
The InChIKey is KAXRYTGMLQDRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3.C3H8.C2H6.H2O/c1-8-3-2-4-10(5-8)13-7-9(12)6-11;1-3-2;1-2;/h8-12H,2-7H2,1H3;3H2,1-2H3;1-2H3;1H2.
What are the key properties of ethane;3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane;hydrate?
ethane;3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane;hydrate has a molecular weight of 280.45 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane;hydrate is sourced from PubChem (CID 145159351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).