4-(3-methyl-3-pentoxybutoxy)butan-1-ol

C14H30O3 — CID 166741277

IUPAC4-(3-methyl-3-pentoxybutoxy)butan-1-ol
SMILESCCCCCOC(C)(C)CCOCCCCO
InChIInChI=1S/C14H30O3/c1-4-5-7-12-17-14(2,3)9-13-16-11-8-6-10-15/h15H,4-13H2,1-3H3
InChIKeyGJSVNSFYIISCNE-UHFFFAOYSA-N
MW246.39 g/mol
LogP3.15
Rot. Bonds12

About 4-(3-methyl-3-pentoxybutoxy)butan-1-ol

4-(3-methyl-3-pentoxybutoxy)butan-1-ol (PubChem CID 166741277) has the molecular formula C14H30O3 and a molecular weight of 246.39 g/mol. Its IUPAC name is 4-(3-methyl-3-pentoxybutoxy)butan-1-ol.

Molecular Properties

Compound Name4-(3-methyl-3-pentoxybutoxy)butan-1-ol
PubChem CID166741277
Molecular FormulaC14H30O3
Molecular Weight246.39 g/mol
Exact Mass246.22
IUPAC Name4-(3-methyl-3-pentoxybutoxy)butan-1-ol
SMILESCCCCCOC(C)(C)CCOCCCCO
InChIInChI=1S/C14H30O3/c1-4-5-7-12-17-14(2,3)9-13-16-11-8-6-10-15/h15H,4-13H2,1-3H3
InChIKeyGJSVNSFYIISCNE-UHFFFAOYSA-N
XLogP3.15
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-pentoxybutoxy)butoxy]butan-1-ol
CID 87472391
9-nonoxynonan-1-ol
CID 57318642
5-octoxypentan-1-ol
CID 22407981
2-[2-(2-methyloctan-2-yloxy)ethoxy]ethanol
CID 142712379
2-dodecoxy-2-methyltetradecane
CID 158074564
1-butoxybutane;hexadecan-1-ol;octadecan-1-ol
CID 174405744
ethane-1,2-diol;1-pentoxyheptane
CID 175114778
2-(3-butoxy-3-methylbutoxy)-2-methylpentane
CID 130387675
3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol
CID 142743710
4-(3-methoxy-3-methylbutoxy)-4-methylpentan-1-ol
CID 170009716
2-dodecoxyethanol
CID 24750
2-heptoxyethanol
CID 23889

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-3-pentoxybutoxy)butan-1-ol?
The IUPAC name of 4-(3-methyl-3-pentoxybutoxy)butan-1-ol (CID 166741277) is 4-(3-methyl-3-pentoxybutoxy)butan-1-ol.
What is the SMILES notation for 4-(3-methyl-3-pentoxybutoxy)butan-1-ol?
The canonical SMILES for 4-(3-methyl-3-pentoxybutoxy)butan-1-ol is CCCCCOC(C)(C)CCOCCCCO.
What is the InChIKey of 4-(3-methyl-3-pentoxybutoxy)butan-1-ol?
The InChIKey is GJSVNSFYIISCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O3/c1-4-5-7-12-17-14(2,3)9-13-16-11-8-6-10-15/h15H,4-13H2,1-3H3.
What are the key properties of 4-(3-methyl-3-pentoxybutoxy)butan-1-ol?
4-(3-methyl-3-pentoxybutoxy)butan-1-ol has a molecular weight of 246.39 g/mol, XLogP of 3.15, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-3-pentoxybutoxy)butan-1-ol is sourced from PubChem (CID 166741277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).