3-methyl-3-propylhexane-1,1-diol

C10H22O2 — CID 88855080

IUPAC3-methyl-3-propylhexane-1,1-diol
SMILESCCCC(C)(CCC)CC(O)O
InChIInChI=1S/C10H22O2/c1-4-6-10(3,7-5-2)8-9(11)12/h9,11-12H,4-8H2,1-3H3
InChIKeyFRFVGHHDLZSQSS-UHFFFAOYSA-N
MW174.28 g/mol
LogP2.29
Rot. Bonds6

About 3-methyl-3-propylhexane-1,1-diol

3-methyl-3-propylhexane-1,1-diol (PubChem CID 88855080) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is 3-methyl-3-propylhexane-1,1-diol.

Molecular Properties

Compound Name3-methyl-3-propylhexane-1,1-diol
PubChem CID88855080
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Name3-methyl-3-propylhexane-1,1-diol
SMILESCCCC(C)(CCC)CC(O)O
InChIInChI=1S/C10H22O2/c1-4-6-10(3,7-5-2)8-9(11)12/h9,11-12H,4-8H2,1-3H3
InChIKeyFRFVGHHDLZSQSS-UHFFFAOYSA-N
XLogP2.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-propylhexane-1,1-diol?
The IUPAC name of 3-methyl-3-propylhexane-1,1-diol (CID 88855080) is 3-methyl-3-propylhexane-1,1-diol.
What is the SMILES notation for 3-methyl-3-propylhexane-1,1-diol?
The canonical SMILES for 3-methyl-3-propylhexane-1,1-diol is CCCC(C)(CCC)CC(O)O.
What is the InChIKey of 3-methyl-3-propylhexane-1,1-diol?
The InChIKey is FRFVGHHDLZSQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2/c1-4-6-10(3,7-5-2)8-9(11)12/h9,11-12H,4-8H2,1-3H3.
What are the key properties of 3-methyl-3-propylhexane-1,1-diol?
3-methyl-3-propylhexane-1,1-diol has a molecular weight of 174.28 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-propylhexane-1,1-diol is sourced from PubChem (CID 88855080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).