3-(3-methoxy-3-methylbutoxy)heptan-4-ol

C13H28O3 — CID 106666571

IUPAC3-(3-methoxy-3-methylbutoxy)heptan-4-ol
SMILESCCCC(O)C(CC)OCCC(C)(C)OC
InChIInChI=1S/C13H28O3/c1-6-8-11(14)12(7-2)16-10-9-13(3,4)15-5/h11-12,14H,6-10H2,1-5H3
InChIKeyVYTWCZDLXFBKNE-UHFFFAOYSA-N
MW232.36 g/mol
LogP2.76
Rot. Bonds9

About 3-(3-methoxy-3-methylbutoxy)heptan-4-ol

3-(3-methoxy-3-methylbutoxy)heptan-4-ol (PubChem CID 106666571) has the molecular formula C13H28O3 and a molecular weight of 232.36 g/mol. Its IUPAC name is 3-(3-methoxy-3-methylbutoxy)heptan-4-ol.

Molecular Properties

Compound Name3-(3-methoxy-3-methylbutoxy)heptan-4-ol
PubChem CID106666571
Molecular FormulaC13H28O3
Molecular Weight232.36 g/mol
Exact Mass232.20
IUPAC Name3-(3-methoxy-3-methylbutoxy)heptan-4-ol
SMILESCCCC(O)C(CC)OCCC(C)(C)OC
InChIInChI=1S/C13H28O3/c1-6-8-11(14)12(7-2)16-10-9-13(3,4)15-5/h11-12,14H,6-10H2,1-5H3
InChIKeyVYTWCZDLXFBKNE-UHFFFAOYSA-N
XLogP2.76
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxyheptan-4-ol
CID 54045994
4-(3-methoxy-3-methylbutoxy)pentan-1-amine
CID 106667811
ethyl 2-fluoro-2-(3-methoxy-3-methylbutoxy)acetate
CID 106664712
6-methoxy-6-methyl-1-propoxyheptan-3-ol
CID 103028153
2-(3-methoxy-3-methylbutoxy)butanimidamide
CID 106665863
N-[2-(3-methoxy-3-methylbutoxy)propyl]butan-1-amine
CID 106668220
8-methoxy-N,8-dimethylnonan-4-amine
CID 103034544
3-(3-methoxy-3-methylbutoxy)butan-2-one
CID 58421308
(3-ethoxy-7-methoxy-7-methyloctan-4-yl)hydrazine
CID 103027073
4-(3-methoxy-3-methylbutoxy)-N-methylpentan-2-amine
CID 106665316
4-(3-methoxy-3-methylbutoxy)-2-methyl-2-(propylamino)pentanamide
CID 106666691
5-methoxy-5-methyl-2-propylhexan-1-amine
CID 103036614

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-3-methylbutoxy)heptan-4-ol?
The IUPAC name of 3-(3-methoxy-3-methylbutoxy)heptan-4-ol (CID 106666571) is 3-(3-methoxy-3-methylbutoxy)heptan-4-ol.
What is the SMILES notation for 3-(3-methoxy-3-methylbutoxy)heptan-4-ol?
The canonical SMILES for 3-(3-methoxy-3-methylbutoxy)heptan-4-ol is CCCC(O)C(CC)OCCC(C)(C)OC.
What is the InChIKey of 3-(3-methoxy-3-methylbutoxy)heptan-4-ol?
The InChIKey is VYTWCZDLXFBKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O3/c1-6-8-11(14)12(7-2)16-10-9-13(3,4)15-5/h11-12,14H,6-10H2,1-5H3.
What are the key properties of 3-(3-methoxy-3-methylbutoxy)heptan-4-ol?
3-(3-methoxy-3-methylbutoxy)heptan-4-ol has a molecular weight of 232.36 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-3-methylbutoxy)heptan-4-ol is sourced from PubChem (CID 106666571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).