2-(4-methylpentoxy)propane-1,3-diol

C9H20O3 — CID 141356566

IUPAC2-(4-methylpentoxy)propane-1,3-diol
SMILESCC(C)CCCOC(CO)CO
InChIInChI=1S/C9H20O3/c1-8(2)4-3-5-12-9(6-10)7-11/h8-11H,3-7H2,1-2H3
InChIKeyCODNRVDRNINRIV-UHFFFAOYSA-N
MW176.26 g/mol
LogP0.79
Rot. Bonds7

About 2-(4-methylpentoxy)propane-1,3-diol

2-(4-methylpentoxy)propane-1,3-diol (PubChem CID 141356566) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-(4-methylpentoxy)propane-1,3-diol.

Molecular Properties

Compound Name2-(4-methylpentoxy)propane-1,3-diol
PubChem CID141356566
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name2-(4-methylpentoxy)propane-1,3-diol
SMILESCC(C)CCCOC(CO)CO
InChIInChI=1S/C9H20O3/c1-8(2)4-3-5-12-9(6-10)7-11/h8-11H,3-7H2,1-2H3
InChIKeyCODNRVDRNINRIV-UHFFFAOYSA-N
XLogP0.79
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 ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-methyl-2-(4-methylpentoxy)propan-1-amine
CID 103227898
3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol
CID 18609816
2-hexadecoxypropane-1,3-diol
CID 12924931
1-(17-methyloctadecoxy)ethanol
CID 87458732
4-methyl-1-(3-methylbutan-2-yloxy)pentane
CID 123348302
1-[1,3-bis(2-methoxyethoxy)propan-2-yloxy]-4-methylpentane
CID 158254668
2-(3-hydroxypropoxy)pentan-1-ol
CID 150485791
2-(2-hydroxyethoxy)propane-1,3-diol
CID 19067848
2-[2-(6-methylheptoxy)propoxy]propan-1-ol
CID 154124865
3-(4-methylpentoxy)pentanenitrile
CID 43368158
2-hydroxy-2-(4-methylpentoxy)acetic acid
CID 91442812
2-tetradecoxydecan-1-ol
CID 155667265

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentoxy)propane-1,3-diol?
The IUPAC name of 2-(4-methylpentoxy)propane-1,3-diol (CID 141356566) is 2-(4-methylpentoxy)propane-1,3-diol.
What is the SMILES notation for 2-(4-methylpentoxy)propane-1,3-diol?
The canonical SMILES for 2-(4-methylpentoxy)propane-1,3-diol is CC(C)CCCOC(CO)CO.
What is the InChIKey of 2-(4-methylpentoxy)propane-1,3-diol?
The InChIKey is CODNRVDRNINRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-8(2)4-3-5-12-9(6-10)7-11/h8-11H,3-7H2,1-2H3.
What are the key properties of 2-(4-methylpentoxy)propane-1,3-diol?
2-(4-methylpentoxy)propane-1,3-diol has a molecular weight of 176.26 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentoxy)propane-1,3-diol is sourced from PubChem (CID 141356566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).