1,1-dibutoxyoctane

C16H34O2 — CID 54557001

IUPAC1,1-dibutoxyoctane
SMILESCCCCCCCC(OCCCC)OCCCC
InChIInChI=1S/C16H34O2/c1-4-7-10-11-12-13-16(17-14-8-5-2)18-15-9-6-3/h16H,4-15H2,1-3H3
InChIKeyYBUGVZUMUDEXJK-UHFFFAOYSA-N
MW258.45 g/mol
LogP5.31
Rot. Bonds14

About 1,1-dibutoxyoctane

1,1-dibutoxyoctane (PubChem CID 54557001) has the molecular formula C16H34O2 and a molecular weight of 258.45 g/mol. Its IUPAC name is 1,1-dibutoxyoctane.

Molecular Properties

Compound Name1,1-dibutoxyoctane
PubChem CID54557001
Molecular FormulaC16H34O2
Molecular Weight258.45 g/mol
Exact Mass258.26
IUPAC Name1,1-dibutoxyoctane
SMILESCCCCCCCC(OCCCC)OCCCC
InChIInChI=1S/C16H34O2/c1-4-7-10-11-12-13-16(17-14-8-5-2)18-15-9-6-3/h16H,4-15H2,1-3H3
InChIKeyYBUGVZUMUDEXJK-UHFFFAOYSA-N
XLogP5.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.45
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,5-dibutoxy-1-[5-[5-(1,5-dibutoxypentoxy)pentoxy]pentoxy]pentane
CID 175168734
1,1,4,4-tetrabutoxybutane
CID 139887225
6-methyl-1,1-dioctoxyheptane
CID 171428766
1-(6-chloro-1-heptoxyhexoxy)heptane
CID 165175032
1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane
CID 175225222
10-bromo-1,1-di(nonoxy)decane
CID 146509943
1-(7-bromo-1-octoxyheptoxy)octane
CID 146464261
15-[19,19-di(nonoxy)nonadecan-5-yloxy]-1,1-di(nonoxy)nonadecane
CID 175226226
4,4-di(tetradecoxy)butan-1-amine
CID 87630255
4,4-dioctadecoxybutan-1-amine
CID 87498240
magnesium;1-(1-decoxyhexoxy)decane;bromide
CID 165175041
6,6-didecoxyhexanenitrile
CID 164552451

Frequently Asked Questions

What is the IUPAC name of 1,1-dibutoxyoctane?
The IUPAC name of 1,1-dibutoxyoctane (CID 54557001) is 1,1-dibutoxyoctane.
What is the SMILES notation for 1,1-dibutoxyoctane?
The canonical SMILES for 1,1-dibutoxyoctane is CCCCCCCC(OCCCC)OCCCC.
What is the InChIKey of 1,1-dibutoxyoctane?
The InChIKey is YBUGVZUMUDEXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2/c1-4-7-10-11-12-13-16(17-14-8-5-2)18-15-9-6-3/h16H,4-15H2,1-3H3.
What are the key properties of 1,1-dibutoxyoctane?
1,1-dibutoxyoctane has a molecular weight of 258.45 g/mol, XLogP of 5.31, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutoxyoctane is sourced from PubChem (CID 54557001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).