(3-methylcyclohexyl) 2,3-dihydroxypropanoate;propane

C13H26O4 — CID 143971653

IUPAC(3-methylcyclohexyl) 2,3-dihydroxypropanoate;propane
SMILESCC1CCCC(OC(=O)C(O)CO)C1.CCC
InChIInChI=1S/C10H18O4.C3H8/c1-7-3-2-4-8(5-7)14-10(13)9(12)6-11;1-3-2/h7-9,11-12H,2-6H2,1H3;3H2,1-2H3
InChIKeyGNWNCVHWYXWBDQ-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.88
Rot. Bonds3

About (3-methylcyclohexyl) 2,3-dihydroxypropanoate;propane

(3-methylcyclohexyl) 2,3-dihydroxypropanoate;propane (PubChem CID 143971653) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is (3-methylcyclohexyl) 2,3-dihydroxypropanoate;propane.

Molecular Properties

Compound Name(3-methylcyclohexyl) 2,3-dihydroxypropanoate;propane
PubChem CID143971653
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name(3-methylcyclohexyl) 2,3-dihydroxypropanoate;propane
SMILESCC1CCCC(OC(=O)C(O)CO)C1.CCC
InChIInChI=1S/C10H18O4.C3H8/c1-7-3-2-4-8(5-7)14-10(13)9(12)6-11;1-3-2/h7-9,11-12H,2-6H2,1H3;3H2,1-2H3
InChIKeyGNWNCVHWYXWBDQ-UHFFFAOYSA-N
XLogP1.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methylcyclohexyl) (2R)-2-amino-3-hydroxypropanoate
CID 80751175
cyclobutyl 2,3-dihydroxypropanoate
CID 141365540
(3-methylcyclohexyl) 2-aminopentanoate
CID 61302315
3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane
CID 143832011
ethane;(3-methylcyclohexyl) 2-(dimethylamino)acetate;propane
CID 156718776
ethane;3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane;hydrate
CID 145159351
(3-methylcyclohexyl) 2-amino-4-methylsulfonylbutanoate
CID 61304500
(3-ethylcyclohexyl) 4-amino-2-hydroxybutanoate
CID 107837631
(3-methylcyclohexyl) 3-amino-2,2-dimethylpropanoate
CID 115428214
(3-methylcyclohexyl) 4-methylpentanoate
CID 123314054
cyclohexyl 2,3-dihydroxypropanoate;hexyl 2,3-dihydroxypropanoate
CID 166679999
2-[(3R)-3-methylcyclohexyl]propane-1,3-diol;propane
CID 168973944

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 2,3-dihydroxypropanoate;propane?
The IUPAC name of (3-methylcyclohexyl) 2,3-dihydroxypropanoate;propane (CID 143971653) is (3-methylcyclohexyl) 2,3-dihydroxypropanoate;propane.
What is the SMILES notation for (3-methylcyclohexyl) 2,3-dihydroxypropanoate;propane?
The canonical SMILES for (3-methylcyclohexyl) 2,3-dihydroxypropanoate;propane is CC1CCCC(OC(=O)C(O)CO)C1.CCC.
What is the InChIKey of (3-methylcyclohexyl) 2,3-dihydroxypropanoate;propane?
The InChIKey is GNWNCVHWYXWBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.C3H8/c1-7-3-2-4-8(5-7)14-10(13)9(12)6-11;1-3-2/h7-9,11-12H,2-6H2,1H3;3H2,1-2H3.
What are the key properties of (3-methylcyclohexyl) 2,3-dihydroxypropanoate;propane?
(3-methylcyclohexyl) 2,3-dihydroxypropanoate;propane has a molecular weight of 246.35 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 2,3-dihydroxypropanoate;propane is sourced from PubChem (CID 143971653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).