1-butoxy-3-ethylpentane

C11H24O — CID 22002927

IUPAC1-butoxy-3-ethylpentane
SMILESCCCCOCCC(CC)CC
InChIInChI=1S/C11H24O/c1-4-7-9-12-10-8-11(5-2)6-3/h11H,4-10H2,1-3H3
InChIKeyGWHDKRVHFWZXSA-UHFFFAOYSA-N
MW172.31 g/mol
LogP3.63
Rot. Bonds8

About 1-butoxy-3-ethylpentane

1-butoxy-3-ethylpentane (PubChem CID 22002927) has the molecular formula C11H24O and a molecular weight of 172.31 g/mol. Its IUPAC name is 1-butoxy-3-ethylpentane.

Molecular Properties

Compound Name1-butoxy-3-ethylpentane
PubChem CID22002927
Molecular FormulaC11H24O
Molecular Weight172.31 g/mol
Exact Mass172.18
IUPAC Name1-butoxy-3-ethylpentane
SMILESCCCCOCCC(CC)CC
InChIInChI=1S/C11H24O/c1-4-7-9-12-10-8-11(5-2)6-3/h11H,4-10H2,1-3H3
InChIKeyGWHDKRVHFWZXSA-UHFFFAOYSA-N
XLogP3.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-ethylpentane?
The IUPAC name of 1-butoxy-3-ethylpentane (CID 22002927) is 1-butoxy-3-ethylpentane.
What is the SMILES notation for 1-butoxy-3-ethylpentane?
The canonical SMILES for 1-butoxy-3-ethylpentane is CCCCOCCC(CC)CC.
What is the InChIKey of 1-butoxy-3-ethylpentane?
The InChIKey is GWHDKRVHFWZXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O/c1-4-7-9-12-10-8-11(5-2)6-3/h11H,4-10H2,1-3H3.
What are the key properties of 1-butoxy-3-ethylpentane?
1-butoxy-3-ethylpentane has a molecular weight of 172.31 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-ethylpentane is sourced from PubChem (CID 22002927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).