4,4-bis(2-methylpropoxy)heptane

C15H32O2 — CID 89439666

IUPAC4,4-bis(2-methylpropoxy)heptane
SMILESCCCC(CCC)(OCC(C)C)OCC(C)C
InChIInChI=1S/C15H32O2/c1-7-9-15(10-8-2,16-11-13(3)4)17-12-14(5)6/h13-14H,7-12H2,1-6H3
InChIKeyYGVYLPPCALMZEQ-UHFFFAOYSA-N
MW244.42 g/mol
LogP4.63
Rot. Bonds10

About 4,4-bis(2-methylpropoxy)heptane

4,4-bis(2-methylpropoxy)heptane (PubChem CID 89439666) has the molecular formula C15H32O2 and a molecular weight of 244.42 g/mol. Its IUPAC name is 4,4-bis(2-methylpropoxy)heptane.

Molecular Properties

Compound Name4,4-bis(2-methylpropoxy)heptane
PubChem CID89439666
Molecular FormulaC15H32O2
Molecular Weight244.42 g/mol
Exact Mass244.24
IUPAC Name4,4-bis(2-methylpropoxy)heptane
SMILESCCCC(CCC)(OCC(C)C)OCC(C)C
InChIInChI=1S/C15H32O2/c1-7-9-15(10-8-2,16-11-13(3)4)17-12-14(5)6/h13-14H,7-12H2,1-6H3
InChIKeyYGVYLPPCALMZEQ-UHFFFAOYSA-N
XLogP4.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.42
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(2-methylpropoxy)heptane?
The IUPAC name of 4,4-bis(2-methylpropoxy)heptane (CID 89439666) is 4,4-bis(2-methylpropoxy)heptane.
What is the SMILES notation for 4,4-bis(2-methylpropoxy)heptane?
The canonical SMILES for 4,4-bis(2-methylpropoxy)heptane is CCCC(CCC)(OCC(C)C)OCC(C)C.
What is the InChIKey of 4,4-bis(2-methylpropoxy)heptane?
The InChIKey is YGVYLPPCALMZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O2/c1-7-9-15(10-8-2,16-11-13(3)4)17-12-14(5)6/h13-14H,7-12H2,1-6H3.
What are the key properties of 4,4-bis(2-methylpropoxy)heptane?
4,4-bis(2-methylpropoxy)heptane has a molecular weight of 244.42 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(2-methylpropoxy)heptane is sourced from PubChem (CID 89439666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).