3-butan-2-yloxy-3-butoxy-2-methyloctane

C17H36O2 — CID 56989695

IUPAC3-butan-2-yloxy-3-butoxy-2-methyloctane
SMILESCCCCCC(OCCCC)(OC(C)CC)C(C)C
InChIInChI=1S/C17H36O2/c1-7-10-12-13-17(15(4)5,18-14-11-8-2)19-16(6)9-3/h15-16H,7-14H2,1-6H3
InChIKeyIQYXVZKAKVKLLW-UHFFFAOYSA-N
MW272.47 g/mol
LogP5.55
Rot. Bonds12

About 3-butan-2-yloxy-3-butoxy-2-methyloctane

3-butan-2-yloxy-3-butoxy-2-methyloctane (PubChem CID 56989695) has the molecular formula C17H36O2 and a molecular weight of 272.47 g/mol. Its IUPAC name is 3-butan-2-yloxy-3-butoxy-2-methyloctane.

Molecular Properties

Compound Name3-butan-2-yloxy-3-butoxy-2-methyloctane
PubChem CID56989695
Molecular FormulaC17H36O2
Molecular Weight272.47 g/mol
Exact Mass272.27
IUPAC Name3-butan-2-yloxy-3-butoxy-2-methyloctane
SMILESCCCCCC(OCCCC)(OC(C)CC)C(C)C
InChIInChI=1S/C17H36O2/c1-7-10-12-13-17(15(4)5,18-14-11-8-2)19-16(6)9-3/h15-16H,7-14H2,1-6H3
InChIKeyIQYXVZKAKVKLLW-UHFFFAOYSA-N
XLogP5.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.47
LogP ≤ 55.55
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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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-3-butoxy-2-methyloctane?
The IUPAC name of 3-butan-2-yloxy-3-butoxy-2-methyloctane (CID 56989695) is 3-butan-2-yloxy-3-butoxy-2-methyloctane.
What is the SMILES notation for 3-butan-2-yloxy-3-butoxy-2-methyloctane?
The canonical SMILES for 3-butan-2-yloxy-3-butoxy-2-methyloctane is CCCCCC(OCCCC)(OC(C)CC)C(C)C.
What is the InChIKey of 3-butan-2-yloxy-3-butoxy-2-methyloctane?
The InChIKey is IQYXVZKAKVKLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O2/c1-7-10-12-13-17(15(4)5,18-14-11-8-2)19-16(6)9-3/h15-16H,7-14H2,1-6H3.
What are the key properties of 3-butan-2-yloxy-3-butoxy-2-methyloctane?
3-butan-2-yloxy-3-butoxy-2-methyloctane has a molecular weight of 272.47 g/mol, XLogP of 5.55, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-3-butoxy-2-methyloctane is sourced from PubChem (CID 56989695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).