3-propoxyhexane-1,2-diol

C9H20O3 — CID 90013661

IUPAC3-propoxyhexane-1,2-diol
SMILESCCCOC(CCC)C(O)CO
InChIInChI=1S/C9H20O3/c1-3-5-9(8(11)7-10)12-6-4-2/h8-11H,3-7H2,1-2H3
InChIKeyNFJDQFFRAOVXDD-UHFFFAOYSA-N
MW176.26 g/mol
LogP0.93
Rot. Bonds7

About 3-propoxyhexane-1,2-diol

3-propoxyhexane-1,2-diol (PubChem CID 90013661) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-propoxyhexane-1,2-diol.

Molecular Properties

Compound Name3-propoxyhexane-1,2-diol
PubChem CID90013661
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name3-propoxyhexane-1,2-diol
SMILESCCCOC(CCC)C(O)CO
InChIInChI=1S/C9H20O3/c1-3-5-9(8(11)7-10)12-6-4-2/h8-11H,3-7H2,1-2H3
InChIKeyNFJDQFFRAOVXDD-UHFFFAOYSA-N
XLogP0.93
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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1-propoxypropane-1,2,3-triol
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5-tetradecoxy-3-tridecoxypentane-1,2-diol
CID 122611763
2-propoxypentan-1-ol
CID 140655109
CID 89361910
CID 89361910
butane-1,1-diol;butane-1,2,3,4-tetrol
CID 175408326
3-(1,2-dihydroxypentan-3-yloxy)pentane-1,2-diol
CID 57312737
3-amino-4-methyl-2-propoxypentan-1-ol
CID 114358171
3-propoxyhexan-1-ol
CID 139839964
butane;butane-1,2,3,4-tetrol
CID 155273073
tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-propoxybutan-2-yl] prop-2-enoate;bis(prop-2-enoic acid)
CID 172699455
4-ethoxydodecan-5-ol
CID 116711346

Frequently Asked Questions

What is the IUPAC name of 3-propoxyhexane-1,2-diol?
The IUPAC name of 3-propoxyhexane-1,2-diol (CID 90013661) is 3-propoxyhexane-1,2-diol.
What is the SMILES notation for 3-propoxyhexane-1,2-diol?
The canonical SMILES for 3-propoxyhexane-1,2-diol is CCCOC(CCC)C(O)CO.
What is the InChIKey of 3-propoxyhexane-1,2-diol?
The InChIKey is NFJDQFFRAOVXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-3-5-9(8(11)7-10)12-6-4-2/h8-11H,3-7H2,1-2H3.
What are the key properties of 3-propoxyhexane-1,2-diol?
3-propoxyhexane-1,2-diol has a molecular weight of 176.26 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxyhexane-1,2-diol is sourced from PubChem (CID 90013661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).