1-butyl-3-(3-propoxypropoxy)benzene

C16H26O2 — CID 54569777

IUPAC1-butyl-3-(3-propoxypropoxy)benzene
SMILESCCCCc1cccc(OCCCOCCC)c1
InChIInChI=1S/C16H26O2/c1-3-5-8-15-9-6-10-16(14-15)18-13-7-12-17-11-4-2/h6,9-10,14H,3-5,7-8,11-13H2,1-2H3
InChIKeySPEJXTYCJJAVJJ-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.22
Rot. Bonds10

About 1-butyl-3-(3-propoxypropoxy)benzene

1-butyl-3-(3-propoxypropoxy)benzene (PubChem CID 54569777) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-butyl-3-(3-propoxypropoxy)benzene.

Molecular Properties

Compound Name1-butyl-3-(3-propoxypropoxy)benzene
PubChem CID54569777
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name1-butyl-3-(3-propoxypropoxy)benzene
SMILESCCCCc1cccc(OCCCOCCC)c1
InChIInChI=1S/C16H26O2/c1-3-5-8-15-9-6-10-16(14-15)18-13-7-12-17-11-4-2/h6,9-10,14H,3-5,7-8,11-13H2,1-2H3
InChIKeySPEJXTYCJJAVJJ-UHFFFAOYSA-N
XLogP4.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(4-phenylmethoxybutoxy)benzene
CID 69097411
[3-[3-(2-propoxyethoxy)propoxy]phenyl]methanamine
CID 55231654
bis(1-butyl-3-ethylbenzene);1-butyl-3-propoxybenzene;bis(1-butyl-3-propylbenzene);1,3-dibutylbenzene;1,3-dipropylbenzene;bis(1-ethyl-3-propoxybenzene);bis(1-propoxy-3-propylbenzene)
CID 161427356
[3-(3-hexoxypropoxy)phenyl]methanamine
CID 43254403
3-(3-propoxypropoxy)aniline
CID 43247836
[3-(2-butoxyethoxy)phenyl]methanol
CID 61483192
[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]phenyl]methanamine
CID 167192586
1-(3-ethoxypropoxy)-3-ethylbenzene
CID 65178127
2-(3-octoxyphenyl)ethanol
CID 141227544
1-butyl-3-propoxybenzene;1,3-dipropoxybenzene;1-ethyl-2-(2-ethylphenyl)sulfanylbenzene
CID 161063156
1-butyl-3-(2-propylpentoxy)benzene
CID 69097315
7-(3-propoxyphenyl)heptan-3-one
CID 157062342

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-propoxypropoxy)benzene?
The IUPAC name of 1-butyl-3-(3-propoxypropoxy)benzene (CID 54569777) is 1-butyl-3-(3-propoxypropoxy)benzene.
What is the SMILES notation for 1-butyl-3-(3-propoxypropoxy)benzene?
The canonical SMILES for 1-butyl-3-(3-propoxypropoxy)benzene is CCCCc1cccc(OCCCOCCC)c1.
What is the InChIKey of 1-butyl-3-(3-propoxypropoxy)benzene?
The InChIKey is SPEJXTYCJJAVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-3-5-8-15-9-6-10-16(14-15)18-13-7-12-17-11-4-2/h6,9-10,14H,3-5,7-8,11-13H2,1-2H3.
What are the key properties of 1-butyl-3-(3-propoxypropoxy)benzene?
1-butyl-3-(3-propoxypropoxy)benzene has a molecular weight of 250.38 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-propoxypropoxy)benzene is sourced from PubChem (CID 54569777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).