1,1-dibutoxy-2-methylpentane-2,4-diol

C14H30O4 — CID 91844562

IUPAC1,1-dibutoxy-2-methylpentane-2,4-diol
SMILESCCCCOC(OCCCC)C(C)(O)CC(C)O
InChIInChI=1S/C14H30O4/c1-5-7-9-17-13(18-10-8-6-2)14(4,16)11-12(3)15/h12-13,15-16H,5-11H2,1-4H3
InChIKeyWQRDRXRSKWWVEW-UHFFFAOYSA-N
MW262.39 g/mol
LogP2.47
Rot. Bonds11

About 1,1-dibutoxy-2-methylpentane-2,4-diol

1,1-dibutoxy-2-methylpentane-2,4-diol (PubChem CID 91844562) has the molecular formula C14H30O4 and a molecular weight of 262.39 g/mol. Its IUPAC name is 1,1-dibutoxy-2-methylpentane-2,4-diol.

Molecular Properties

Compound Name1,1-dibutoxy-2-methylpentane-2,4-diol
PubChem CID91844562
Molecular FormulaC14H30O4
Molecular Weight262.39 g/mol
Exact Mass262.21
IUPAC Name1,1-dibutoxy-2-methylpentane-2,4-diol
SMILESCCCCOC(OCCCC)C(C)(O)CC(C)O
InChIInChI=1S/C14H30O4/c1-5-7-9-17-13(18-10-8-6-2)14(4,16)11-12(3)15/h12-13,15-16H,5-11H2,1-4H3
InChIKeyWQRDRXRSKWWVEW-UHFFFAOYSA-N
XLogP2.47
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1,1-dibutoxy-2-methylpentane-2,4-diol?
The IUPAC name of 1,1-dibutoxy-2-methylpentane-2,4-diol (CID 91844562) is 1,1-dibutoxy-2-methylpentane-2,4-diol.
What is the SMILES notation for 1,1-dibutoxy-2-methylpentane-2,4-diol?
The canonical SMILES for 1,1-dibutoxy-2-methylpentane-2,4-diol is CCCCOC(OCCCC)C(C)(O)CC(C)O.
What is the InChIKey of 1,1-dibutoxy-2-methylpentane-2,4-diol?
The InChIKey is WQRDRXRSKWWVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4/c1-5-7-9-17-13(18-10-8-6-2)14(4,16)11-12(3)15/h12-13,15-16H,5-11H2,1-4H3.
What are the key properties of 1,1-dibutoxy-2-methylpentane-2,4-diol?
1,1-dibutoxy-2-methylpentane-2,4-diol has a molecular weight of 262.39 g/mol, XLogP of 2.47, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutoxy-2-methylpentane-2,4-diol is sourced from PubChem (CID 91844562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).