2,2-diethylpropane-1,3-diol;3-propylpentane-1,5-diol

C15H34O4 — CID 159824502

IUPAC2,2-diethylpropane-1,3-diol;3-propylpentane-1,5-diol
SMILESCCC(CC)(CO)CO.CCCC(CCO)CCO
InChIInChI=1S/C8H18O2.C7H16O2/c1-2-3-8(4-6-9)5-7-10;1-3-7(4-2,5-8)6-9/h8-10H,2-7H2,1H3;8-9H,3-6H2,1-2H3
InChIKeyNMQRVRQBRLDHSM-UHFFFAOYSA-N
MW278.43 g/mol
LogP1.94
Rot. Bonds10

About 2,2-diethylpropane-1,3-diol;3-propylpentane-1,5-diol

2,2-diethylpropane-1,3-diol;3-propylpentane-1,5-diol (PubChem CID 159824502) has the molecular formula C15H34O4 and a molecular weight of 278.43 g/mol. Its IUPAC name is 2,2-diethylpropane-1,3-diol;3-propylpentane-1,5-diol.

Molecular Properties

Compound Name2,2-diethylpropane-1,3-diol;3-propylpentane-1,5-diol
PubChem CID159824502
Molecular FormulaC15H34O4
Molecular Weight278.43 g/mol
Exact Mass278.25
IUPAC Name2,2-diethylpropane-1,3-diol;3-propylpentane-1,5-diol
SMILESCCC(CC)(CO)CO.CCCC(CCO)CCO
InChIInChI=1S/C8H18O2.C7H16O2/c1-2-3-8(4-6-9)5-7-10;1-3-7(4-2,5-8)6-9/h8-10H,2-7H2,1H3;8-9H,3-6H2,1-2H3
InChIKeyNMQRVRQBRLDHSM-UHFFFAOYSA-N
XLogP1.94
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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(3S)-3-(aminomethyl)hexan-1-ol
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2-[[2,2-bis[[4-hydroxy-2-(hydroxymethyl)butoxy]methyl]-3-[2-(hydroxymethyl)pentoxy]propoxy]methyl]butane-1,4-diol
CID 147977008
alumane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175039702
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane
CID 159142277
2,5-diethyloctane-1,2-diol
CID 87744729
4-(2-hydroxyethyl)heptan-2-one
CID 143211527
3-pentylundecan-1-ol
CID 118576679
3-octyltridecan-1-ol
CID 13109029
ethene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 88683214

Frequently Asked Questions

What is the IUPAC name of 2,2-diethylpropane-1,3-diol;3-propylpentane-1,5-diol?
The IUPAC name of 2,2-diethylpropane-1,3-diol;3-propylpentane-1,5-diol (CID 159824502) is 2,2-diethylpropane-1,3-diol;3-propylpentane-1,5-diol.
What is the SMILES notation for 2,2-diethylpropane-1,3-diol;3-propylpentane-1,5-diol?
The canonical SMILES for 2,2-diethylpropane-1,3-diol;3-propylpentane-1,5-diol is CCC(CC)(CO)CO.CCCC(CCO)CCO.
What is the InChIKey of 2,2-diethylpropane-1,3-diol;3-propylpentane-1,5-diol?
The InChIKey is NMQRVRQBRLDHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.C7H16O2/c1-2-3-8(4-6-9)5-7-10;1-3-7(4-2,5-8)6-9/h8-10H,2-7H2,1H3;8-9H,3-6H2,1-2H3.
What are the key properties of 2,2-diethylpropane-1,3-diol;3-propylpentane-1,5-diol?
2,2-diethylpropane-1,3-diol;3-propylpentane-1,5-diol has a molecular weight of 278.43 g/mol, XLogP of 1.94, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethylpropane-1,3-diol;3-propylpentane-1,5-diol is sourced from PubChem (CID 159824502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).