4-methyloxane;3-methylpentan-1-ol

C12H26O2 — CID 143130034

IUPAC4-methyloxane;3-methylpentan-1-ol
SMILESCC1CCOCC1.CCC(C)CCO
InChIInChI=1S/C6H12O.C6H14O/c1-6-2-4-7-5-3-6;1-3-6(2)4-5-7/h6H,2-5H2,1H3;6-7H,3-5H2,1-2H3
InChIKeyQCSPGUZTDGPERD-UHFFFAOYSA-N
MW202.34 g/mol
LogP2.85
Rot. Bonds3

About 4-methyloxane;3-methylpentan-1-ol

4-methyloxane;3-methylpentan-1-ol (PubChem CID 143130034) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 4-methyloxane;3-methylpentan-1-ol.

Molecular Properties

Compound Name4-methyloxane;3-methylpentan-1-ol
PubChem CID143130034
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name4-methyloxane;3-methylpentan-1-ol
SMILESCC1CCOCC1.CCC(C)CCO
InChIInChI=1S/C6H12O.C6H14O/c1-6-2-4-7-5-3-6;1-3-6(2)4-5-7/h6H,2-5H2,1H3;6-7H,3-5H2,1-2H3
InChIKeyQCSPGUZTDGPERD-UHFFFAOYSA-N
XLogP2.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyloxane;3-methylpentan-1-ol?
The IUPAC name of 4-methyloxane;3-methylpentan-1-ol (CID 143130034) is 4-methyloxane;3-methylpentan-1-ol.
What is the SMILES notation for 4-methyloxane;3-methylpentan-1-ol?
The canonical SMILES for 4-methyloxane;3-methylpentan-1-ol is CC1CCOCC1.CCC(C)CCO.
What is the InChIKey of 4-methyloxane;3-methylpentan-1-ol?
The InChIKey is QCSPGUZTDGPERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.C6H14O/c1-6-2-4-7-5-3-6;1-3-6(2)4-5-7/h6H,2-5H2,1H3;6-7H,3-5H2,1-2H3.
What are the key properties of 4-methyloxane;3-methylpentan-1-ol?
4-methyloxane;3-methylpentan-1-ol has a molecular weight of 202.34 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyloxane;3-methylpentan-1-ol is sourced from PubChem (CID 143130034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).