4,5-diethyloctane-1,1-diol

C12H26O2 — CID 22666716

IUPAC4,5-diethyloctane-1,1-diol
SMILESCCCC(CC)C(CC)CCC(O)O
InChIInChI=1S/C12H26O2/c1-4-7-10(5-2)11(6-3)8-9-12(13)14/h10-14H,4-9H2,1-3H3
InChIKeyNMQACMAKIQYCMK-UHFFFAOYSA-N
MW202.34 g/mol
LogP2.93
Rot. Bonds8

About 4,5-diethyloctane-1,1-diol

4,5-diethyloctane-1,1-diol (PubChem CID 22666716) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 4,5-diethyloctane-1,1-diol.

Molecular Properties

Compound Name4,5-diethyloctane-1,1-diol
PubChem CID22666716
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name4,5-diethyloctane-1,1-diol
SMILESCCCC(CC)C(CC)CCC(O)O
InChIInChI=1S/C12H26O2/c1-4-7-10(5-2)11(6-3)8-9-12(13)14/h10-14H,4-9H2,1-3H3
InChIKeyNMQACMAKIQYCMK-UHFFFAOYSA-N
XLogP2.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 52.93
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 4,5-diethyloctane-1,1-diol?
The IUPAC name of 4,5-diethyloctane-1,1-diol (CID 22666716) is 4,5-diethyloctane-1,1-diol.
What is the SMILES notation for 4,5-diethyloctane-1,1-diol?
The canonical SMILES for 4,5-diethyloctane-1,1-diol is CCCC(CC)C(CC)CCC(O)O.
What is the InChIKey of 4,5-diethyloctane-1,1-diol?
The InChIKey is NMQACMAKIQYCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2/c1-4-7-10(5-2)11(6-3)8-9-12(13)14/h10-14H,4-9H2,1-3H3.
What are the key properties of 4,5-diethyloctane-1,1-diol?
4,5-diethyloctane-1,1-diol has a molecular weight of 202.34 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethyloctane-1,1-diol is sourced from PubChem (CID 22666716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).