1-butan-2-yloxy-5-butoxy-5-methylheptane

C16H34O2 — CID 173302363

IUPAC1-butan-2-yloxy-5-butoxy-5-methylheptane
SMILESCCCCOC(C)(CC)CCCCOC(C)CC
InChIInChI=1S/C16H34O2/c1-6-9-14-18-16(5,8-3)12-10-11-13-17-15(4)7-2/h15H,6-14H2,1-5H3
InChIKeyNSXBBEAPUJTFCK-UHFFFAOYSA-N
MW258.45 g/mol
LogP4.96
Rot. Bonds12

About 1-butan-2-yloxy-5-butoxy-5-methylheptane

1-butan-2-yloxy-5-butoxy-5-methylheptane (PubChem CID 173302363) has the molecular formula C16H34O2 and a molecular weight of 258.45 g/mol. Its IUPAC name is 1-butan-2-yloxy-5-butoxy-5-methylheptane.

Molecular Properties

Compound Name1-butan-2-yloxy-5-butoxy-5-methylheptane
PubChem CID173302363
Molecular FormulaC16H34O2
Molecular Weight258.45 g/mol
Exact Mass258.26
IUPAC Name1-butan-2-yloxy-5-butoxy-5-methylheptane
SMILESCCCCOC(C)(CC)CCCCOC(C)CC
InChIInChI=1S/C16H34O2/c1-6-9-14-18-16(5,8-3)12-10-11-13-17-15(4)7-2/h15H,6-14H2,1-5H3
InChIKeyNSXBBEAPUJTFCK-UHFFFAOYSA-N
XLogP4.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 54.96
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

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CID 91127088
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CID 88920840
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1,1,1-trifluoro-5-pentan-2-yloxypentane
CID 54355138
16-(10-fluorodecoxy)-16-methylhentriacontane
CID 139714709
1-butan-2-yloxyoctane;2-methyl-2-(trifluoromethyl)butanoic acid
CID 91283214
2-decoxy-2-methylbutan-1-ol
CID 152517276
4-[3-(3-aminopropoxy)-3-methylpentoxy]-4-methylhexan-1-amine
CID 143332737
7-methyl-1-[(2-methylpropan-2-yl)oxy]-7-(2-methylpropoxy)undecane
CID 173202051
2-amino-2-methyl-6-pentan-2-yloxyhexan-1-ol
CID 102988227
7-butan-2-yloxyheptan-1-ol
CID 90727194
3-(3-butan-2-yloxypropoxy)-3-butoxypropan-1-ol
CID 90890219

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxy-5-butoxy-5-methylheptane?
The IUPAC name of 1-butan-2-yloxy-5-butoxy-5-methylheptane (CID 173302363) is 1-butan-2-yloxy-5-butoxy-5-methylheptane.
What is the SMILES notation for 1-butan-2-yloxy-5-butoxy-5-methylheptane?
The canonical SMILES for 1-butan-2-yloxy-5-butoxy-5-methylheptane is CCCCOC(C)(CC)CCCCOC(C)CC.
What is the InChIKey of 1-butan-2-yloxy-5-butoxy-5-methylheptane?
The InChIKey is NSXBBEAPUJTFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2/c1-6-9-14-18-16(5,8-3)12-10-11-13-17-15(4)7-2/h15H,6-14H2,1-5H3.
What are the key properties of 1-butan-2-yloxy-5-butoxy-5-methylheptane?
1-butan-2-yloxy-5-butoxy-5-methylheptane has a molecular weight of 258.45 g/mol, XLogP of 4.96, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxy-5-butoxy-5-methylheptane is sourced from PubChem (CID 173302363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).