2,7-dimethyl-5-propyloctane-4,4-diol

C13H28O2 — CID 139841098

IUPAC2,7-dimethyl-5-propyloctane-4,4-diol
SMILESCCCC(CC(C)C)C(O)(O)CC(C)C
InChIInChI=1S/C13H28O2/c1-6-7-12(8-10(2)3)13(14,15)9-11(4)5/h10-12,14-15H,6-9H2,1-5H3
InChIKeyWDZZMGVGAJGTLG-UHFFFAOYSA-N
MW216.36 g/mol
LogP3.18
Rot. Bonds7

About 2,7-dimethyl-5-propyloctane-4,4-diol

2,7-dimethyl-5-propyloctane-4,4-diol (PubChem CID 139841098) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is 2,7-dimethyl-5-propyloctane-4,4-diol.

Molecular Properties

Compound Name2,7-dimethyl-5-propyloctane-4,4-diol
PubChem CID139841098
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Name2,7-dimethyl-5-propyloctane-4,4-diol
SMILESCCCC(CC(C)C)C(O)(O)CC(C)C
InChIInChI=1S/C13H28O2/c1-6-7-12(8-10(2)3)13(14,15)9-11(4)5/h10-12,14-15H,6-9H2,1-5H3
InChIKeyWDZZMGVGAJGTLG-UHFFFAOYSA-N
XLogP3.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 53.18
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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Related Compounds

Tetrahydrolinalool
CID 6548
2,4-Dimethyl-4-nonanol
CID 3018500
3,6-Dimethyl-3-octanol
CID 9027
3-Methyl-3-octanol
CID 21432
3,6-Dimethyl-3-heptanol
CID 15297
4-Methylnonan-4-ol
CID 90924
3,6-Dimethyloctane-3,6-diol
CID 95379
6-Methylundecan-6-ol
CID 219499
5-Butyldecan-5-ol
CID 219501
3-Ethyl-3-octanol
CID 74917
4,7-Dimethyl-4-octanol
CID 89224
2,4-Dimethyl-4-octanol
CID 568123

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-5-propyloctane-4,4-diol?
The IUPAC name of 2,7-dimethyl-5-propyloctane-4,4-diol (CID 139841098) is 2,7-dimethyl-5-propyloctane-4,4-diol.
What is the SMILES notation for 2,7-dimethyl-5-propyloctane-4,4-diol?
The canonical SMILES for 2,7-dimethyl-5-propyloctane-4,4-diol is CCCC(CC(C)C)C(O)(O)CC(C)C.
What is the InChIKey of 2,7-dimethyl-5-propyloctane-4,4-diol?
The InChIKey is WDZZMGVGAJGTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2/c1-6-7-12(8-10(2)3)13(14,15)9-11(4)5/h10-12,14-15H,6-9H2,1-5H3.
What are the key properties of 2,7-dimethyl-5-propyloctane-4,4-diol?
2,7-dimethyl-5-propyloctane-4,4-diol has a molecular weight of 216.36 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-5-propyloctane-4,4-diol is sourced from PubChem (CID 139841098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).