2,4-diethylpentane-1,5-diol;2-ethylhexane-1,3-diol

C17H38O4 — CID 174808442

IUPAC2,4-diethylpentane-1,5-diol;2-ethylhexane-1,3-diol
SMILESCCC(CO)CC(CC)CO.CCCC(O)C(CC)CO
InChIInChI=1S/C9H20O2.C8H18O2/c1-3-8(6-10)5-9(4-2)7-11;1-3-5-8(10)7(4-2)6-9/h8-11H,3-7H2,1-2H3;7-10H,3-6H2,1-2H3
InChIKeyPMZUTACFGFCYAZ-UHFFFAOYSA-N
MW306.49 g/mol
LogP2.58
Rot. Bonds11

About 2,4-diethylpentane-1,5-diol;2-ethylhexane-1,3-diol

2,4-diethylpentane-1,5-diol;2-ethylhexane-1,3-diol (PubChem CID 174808442) has the molecular formula C17H38O4 and a molecular weight of 306.49 g/mol. Its IUPAC name is 2,4-diethylpentane-1,5-diol;2-ethylhexane-1,3-diol.

Molecular Properties

Compound Name2,4-diethylpentane-1,5-diol;2-ethylhexane-1,3-diol
PubChem CID174808442
Molecular FormulaC17H38O4
Molecular Weight306.49 g/mol
Exact Mass306.28
IUPAC Name2,4-diethylpentane-1,5-diol;2-ethylhexane-1,3-diol
SMILESCCC(CO)CC(CC)CO.CCCC(O)C(CC)CO
InChIInChI=1S/C9H20O2.C8H18O2/c1-3-8(6-10)5-9(4-2)7-11;1-3-5-8(10)7(4-2)6-9/h8-11H,3-7H2,1-2H3;7-10H,3-6H2,1-2H3
InChIKeyPMZUTACFGFCYAZ-UHFFFAOYSA-N
XLogP2.58
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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2,3-dimethylhexane-2,4-diol;2-ethylhexane-1,3-diol
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2-butylhexane-1,3-diol
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CID 66899565
3-(aminomethyl)heptan-4-ol
CID 54499673
(2R,3R)-3-amino-2-ethylhexan-1-ol
CID 11126400
5-ethyl-2,2-dimethylnonane-1,3,6-triol
CID 144714185
4-ethyl-2-pentylheptan-1-ol
CID 23315856
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Frequently Asked Questions

What is the IUPAC name of 2,4-diethylpentane-1,5-diol;2-ethylhexane-1,3-diol?
The IUPAC name of 2,4-diethylpentane-1,5-diol;2-ethylhexane-1,3-diol (CID 174808442) is 2,4-diethylpentane-1,5-diol;2-ethylhexane-1,3-diol.
What is the SMILES notation for 2,4-diethylpentane-1,5-diol;2-ethylhexane-1,3-diol?
The canonical SMILES for 2,4-diethylpentane-1,5-diol;2-ethylhexane-1,3-diol is CCC(CO)CC(CC)CO.CCCC(O)C(CC)CO.
What is the InChIKey of 2,4-diethylpentane-1,5-diol;2-ethylhexane-1,3-diol?
The InChIKey is PMZUTACFGFCYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2.C8H18O2/c1-3-8(6-10)5-9(4-2)7-11;1-3-5-8(10)7(4-2)6-9/h8-11H,3-7H2,1-2H3;7-10H,3-6H2,1-2H3.
What are the key properties of 2,4-diethylpentane-1,5-diol;2-ethylhexane-1,3-diol?
2,4-diethylpentane-1,5-diol;2-ethylhexane-1,3-diol has a molecular weight of 306.49 g/mol, XLogP of 2.58, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethylpentane-1,5-diol;2-ethylhexane-1,3-diol is sourced from PubChem (CID 174808442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).