4-butoxy-4-(2-butoxyethyl)-2,6-dimethylheptane

C19H40O2 — CID 174656248

IUPAC4-butoxy-4-(2-butoxyethyl)-2,6-dimethylheptane
SMILESCCCCOCCC(CC(C)C)(CC(C)C)OCCCC
InChIInChI=1S/C19H40O2/c1-7-9-12-20-14-11-19(15-17(3)4,16-18(5)6)21-13-10-8-2/h17-18H,7-16H2,1-6H3
InChIKeyJRVXQUSPZLCISB-UHFFFAOYSA-N
MW300.53 g/mol
LogP5.84
Rot. Bonds14

About 4-butoxy-4-(2-butoxyethyl)-2,6-dimethylheptane

4-butoxy-4-(2-butoxyethyl)-2,6-dimethylheptane (PubChem CID 174656248) has the molecular formula C19H40O2 and a molecular weight of 300.53 g/mol. Its IUPAC name is 4-butoxy-4-(2-butoxyethyl)-2,6-dimethylheptane.

Molecular Properties

Compound Name4-butoxy-4-(2-butoxyethyl)-2,6-dimethylheptane
PubChem CID174656248
Molecular FormulaC19H40O2
Molecular Weight300.53 g/mol
Exact Mass300.30
IUPAC Name4-butoxy-4-(2-butoxyethyl)-2,6-dimethylheptane
SMILESCCCCOCCC(CC(C)C)(CC(C)C)OCCCC
InChIInChI=1S/C19H40O2/c1-7-9-12-20-14-11-19(15-17(3)4,16-18(5)6)21-13-10-8-2/h17-18H,7-16H2,1-6H3
InChIKeyJRVXQUSPZLCISB-UHFFFAOYSA-N
XLogP5.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-propoxy-3-(propoxymethyl)pentan-3-yl]oxyoctane
CID 90705435
3-[2-(butoxymethyl)-2,3-bis(3-hydroxypropoxy)propoxy]propan-1-ol
CID 129234449
2-(2-methylpropyl)-2-(2-propoxyethyl)propane-1,3-diol
CID 106459753
1,6-bis(2-butoxyethoxy)-3,4-bis[2-(2-butoxyethoxy)ethyl]hexane-3,4-diol
CID 157473133
1-[2-(2-butoxyethoxy)ethoxy]-3-methylbutane
CID 88620736
butane-2,3-diol;1-butoxybutane
CID 87169993
4-(1,5-dibutoxy-3-methylpentan-3-yl)oxybutan-2-ol
CID 175058110
1-butoxy-3,3-difluorobutane
CID 175614029
3-butoxy-3-ethyloctane
CID 156635634
1-butoxy-4-(trifluoromethoxy)butane
CID 152923004
1-butoxy-3-ethylheptan-3-amine
CID 65019696
2-(2-butoxyethoxy)-2,3-dimethylbutane
CID 175016826

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-4-(2-butoxyethyl)-2,6-dimethylheptane?
The IUPAC name of 4-butoxy-4-(2-butoxyethyl)-2,6-dimethylheptane (CID 174656248) is 4-butoxy-4-(2-butoxyethyl)-2,6-dimethylheptane.
What is the SMILES notation for 4-butoxy-4-(2-butoxyethyl)-2,6-dimethylheptane?
The canonical SMILES for 4-butoxy-4-(2-butoxyethyl)-2,6-dimethylheptane is CCCCOCCC(CC(C)C)(CC(C)C)OCCCC.
What is the InChIKey of 4-butoxy-4-(2-butoxyethyl)-2,6-dimethylheptane?
The InChIKey is JRVXQUSPZLCISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O2/c1-7-9-12-20-14-11-19(15-17(3)4,16-18(5)6)21-13-10-8-2/h17-18H,7-16H2,1-6H3.
What are the key properties of 4-butoxy-4-(2-butoxyethyl)-2,6-dimethylheptane?
4-butoxy-4-(2-butoxyethyl)-2,6-dimethylheptane has a molecular weight of 300.53 g/mol, XLogP of 5.84, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-4-(2-butoxyethyl)-2,6-dimethylheptane is sourced from PubChem (CID 174656248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).