1-butoxybutane;2-methylpentane-2,4-diol

C14H32O3 — CID 19966802

IUPAC1-butoxybutane;2-methylpentane-2,4-diol
SMILESCC(O)CC(C)(C)O.CCCCOCCCC
InChIInChI=1S/C8H18O.C6H14O2/c1-3-5-7-9-8-6-4-2;1-5(7)4-6(2,3)8/h3-8H2,1-2H3;5,7-8H,4H2,1-3H3
InChIKeyCVVHGCMSSMJPQZ-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.13
Rot. Bonds8

About 1-butoxybutane;2-methylpentane-2,4-diol

1-butoxybutane;2-methylpentane-2,4-diol (PubChem CID 19966802) has the molecular formula C14H32O3 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-butoxybutane;2-methylpentane-2,4-diol.

Molecular Properties

Compound Name1-butoxybutane;2-methylpentane-2,4-diol
PubChem CID19966802
Molecular FormulaC14H32O3
Molecular Weight248.41 g/mol
Exact Mass248.24
IUPAC Name1-butoxybutane;2-methylpentane-2,4-diol
SMILESCC(O)CC(C)(C)O.CCCCOCCCC
InChIInChI=1S/C8H18O.C6H14O2/c1-3-5-7-9-8-6-4-2;1-5(7)4-6(2,3)8/h3-8H2,1-2H3;5,7-8H,4H2,1-3H3
InChIKeyCVVHGCMSSMJPQZ-UHFFFAOYSA-N
XLogP3.13
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 7870
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1-butoxybutane;propane-1,1-diol
CID 87222669
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CID 175058110
2-methyl-1-octoxybutane-2,3-diol
CID 71329222
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CID 162429668

Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;2-methylpentane-2,4-diol?
The IUPAC name of 1-butoxybutane;2-methylpentane-2,4-diol (CID 19966802) is 1-butoxybutane;2-methylpentane-2,4-diol.
What is the SMILES notation for 1-butoxybutane;2-methylpentane-2,4-diol?
The canonical SMILES for 1-butoxybutane;2-methylpentane-2,4-diol is CC(O)CC(C)(C)O.CCCCOCCCC.
What is the InChIKey of 1-butoxybutane;2-methylpentane-2,4-diol?
The InChIKey is CVVHGCMSSMJPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C6H14O2/c1-3-5-7-9-8-6-4-2;1-5(7)4-6(2,3)8/h3-8H2,1-2H3;5,7-8H,4H2,1-3H3.
What are the key properties of 1-butoxybutane;2-methylpentane-2,4-diol?
1-butoxybutane;2-methylpentane-2,4-diol has a molecular weight of 248.41 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;2-methylpentane-2,4-diol is sourced from PubChem (CID 19966802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).