2-butylpentane-1,3-diol;methyl benzoate;propane-1,2-diol

C20H36O6 — CID 175478207

IUPAC2-butylpentane-1,3-diol;methyl benzoate;propane-1,2-diol
SMILESCC(O)CO.CCCCC(CO)C(O)CC.COC(=O)c1ccccc1
InChIInChI=1S/C9H20O2.C8H8O2.C3H8O2/c1-3-5-6-8(7-10)9(11)4-2;1-10-8(9)7-5-3-2-4-6-7;1-3(5)2-4/h8-11H,3-7H2,1-2H3;2-6H,1H3;3-5H,2H2,1H3
InChIKeyOGJYDVAVEGUKTC-UHFFFAOYSA-N
MW372.50 g/mol
LogP2.39
Rot. Bonds8

About 2-butylpentane-1,3-diol;methyl benzoate;propane-1,2-diol

2-butylpentane-1,3-diol;methyl benzoate;propane-1,2-diol (PubChem CID 175478207) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is 2-butylpentane-1,3-diol;methyl benzoate;propane-1,2-diol.

Molecular Properties

Compound Name2-butylpentane-1,3-diol;methyl benzoate;propane-1,2-diol
PubChem CID175478207
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name2-butylpentane-1,3-diol;methyl benzoate;propane-1,2-diol
SMILESCC(O)CO.CCCCC(CO)C(O)CC.COC(=O)c1ccccc1
InChIInChI=1S/C9H20O2.C8H8O2.C3H8O2/c1-3-5-6-8(7-10)9(11)4-2;1-10-8(9)7-5-3-2-4-6-7;1-3(5)2-4/h8-11H,3-7H2,1-2H3;2-6H,1H3;3-5H,2H2,1H3
InChIKeyOGJYDVAVEGUKTC-UHFFFAOYSA-N
XLogP2.39
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzoic acid;2-butylpentane-1,3-diol;pentane-1,1-diol
CID 174461451
methyl benzoate;pentane
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methyl benzoate;2-methylpropan-1-ol
CID 69407319
methyl benzoate;propane-1,2,3-triol
CID 141209730
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
benzoyloxy-[2-butyl-1-hydroxy-3-(hydroxymethyl)heptyl]-diphenylphosphanium
CID 175204454
ethyl benzoate;methoxymethane;propane-1,2-diol
CID 70372869
methyl benzoate;undecan-6-one
CID 174958584
benzoic acid;2-butylhexane-1,3-diol;3-butyl-3-methylpentane-2,4-diol;2-ethylhexane-1,3-diol;2-propylhexane-1,3-diol
CID 174450868
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane;methyl benzoate
CID 146469280
methyl benzoate;hydrate
CID 141218240

Frequently Asked Questions

What is the IUPAC name of 2-butylpentane-1,3-diol;methyl benzoate;propane-1,2-diol?
The IUPAC name of 2-butylpentane-1,3-diol;methyl benzoate;propane-1,2-diol (CID 175478207) is 2-butylpentane-1,3-diol;methyl benzoate;propane-1,2-diol.
What is the SMILES notation for 2-butylpentane-1,3-diol;methyl benzoate;propane-1,2-diol?
The canonical SMILES for 2-butylpentane-1,3-diol;methyl benzoate;propane-1,2-diol is CC(O)CO.CCCCC(CO)C(O)CC.COC(=O)c1ccccc1.
What is the InChIKey of 2-butylpentane-1,3-diol;methyl benzoate;propane-1,2-diol?
The InChIKey is OGJYDVAVEGUKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2.C8H8O2.C3H8O2/c1-3-5-6-8(7-10)9(11)4-2;1-10-8(9)7-5-3-2-4-6-7;1-3(5)2-4/h8-11H,3-7H2,1-2H3;2-6H,1H3;3-5H,2H2,1H3.
What are the key properties of 2-butylpentane-1,3-diol;methyl benzoate;propane-1,2-diol?
2-butylpentane-1,3-diol;methyl benzoate;propane-1,2-diol has a molecular weight of 372.50 g/mol, XLogP of 2.39, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylpentane-1,3-diol;methyl benzoate;propane-1,2-diol is sourced from PubChem (CID 175478207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).