2-(hydroxymethyl)-3-nonan-5-ylbutane-1,4-diol

C14H30O3 — CID 175029890

IUPAC2-(hydroxymethyl)-3-nonan-5-ylbutane-1,4-diol
SMILESCCCCC(CCCC)C(CO)C(CO)CO
InChIInChI=1S/C14H30O3/c1-3-5-7-12(8-6-4-2)14(11-17)13(9-15)10-16/h12-17H,3-11H2,1-2H3
InChIKeyMVIQMHVEHRQWNA-UHFFFAOYSA-N
MW246.39 g/mol
LogP2.19
Rot. Bonds11

About 2-(hydroxymethyl)-3-nonan-5-ylbutane-1,4-diol

2-(hydroxymethyl)-3-nonan-5-ylbutane-1,4-diol (PubChem CID 175029890) has the molecular formula C14H30O3 and a molecular weight of 246.39 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-nonan-5-ylbutane-1,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-nonan-5-ylbutane-1,4-diol
PubChem CID175029890
Molecular FormulaC14H30O3
Molecular Weight246.39 g/mol
Exact Mass246.22
IUPAC Name2-(hydroxymethyl)-3-nonan-5-ylbutane-1,4-diol
SMILESCCCCC(CCCC)C(CO)C(CO)CO
InChIInChI=1S/C14H30O3/c1-3-5-7-12(8-6-4-2)14(11-17)13(9-15)10-16/h12-17H,3-11H2,1-2H3
InChIKeyMVIQMHVEHRQWNA-UHFFFAOYSA-N
XLogP2.19
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-2-heptan-3-ylheptan-1-ol
CID 170847817
2,3,4-tributylpentane-1,5-diol
CID 174428369
2-butyl-3-propylbutane-1,4-diol
CID 87266771
2-butyl-3-(hydroxymethyl)hexane-1,6-diol
CID 175072531
2-butylhexane-1,3-diol
CID 18522832
1-amino-2-butylpropane-1,3-diol
CID 174805144
(2S)-2-propan-2-ylheptan-1-ol
CID 122598639
2-pent-1-yn-3-ylhexan-1-ol
CID 123964878
2-butan-2-ylheptan-1-ol
CID 86041006
2-heptacosan-14-ylbutane-1,4-diol
CID 89333214
2-pentan-2-ylnonan-1-ol
CID 23316007
2-methylhexan-1-ol
CID 159157237

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-nonan-5-ylbutane-1,4-diol?
The IUPAC name of 2-(hydroxymethyl)-3-nonan-5-ylbutane-1,4-diol (CID 175029890) is 2-(hydroxymethyl)-3-nonan-5-ylbutane-1,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-3-nonan-5-ylbutane-1,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-3-nonan-5-ylbutane-1,4-diol is CCCCC(CCCC)C(CO)C(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-3-nonan-5-ylbutane-1,4-diol?
The InChIKey is MVIQMHVEHRQWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O3/c1-3-5-7-12(8-6-4-2)14(11-17)13(9-15)10-16/h12-17H,3-11H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-3-nonan-5-ylbutane-1,4-diol?
2-(hydroxymethyl)-3-nonan-5-ylbutane-1,4-diol has a molecular weight of 246.39 g/mol, XLogP of 2.19, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-nonan-5-ylbutane-1,4-diol is sourced from PubChem (CID 175029890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).