1-(1-methoxybutoxy)-3-(2-methylpentan-3-yl)benzene

C17H28O2 — CID 143952579

IUPAC1-(1-methoxybutoxy)-3-(2-methylpentan-3-yl)benzene
SMILESCCCC(OC)Oc1cccc(C(CC)C(C)C)c1
InChIInChI=1S/C17H28O2/c1-6-9-17(18-5)19-15-11-8-10-14(12-15)16(7-2)13(3)4/h8,10-13,16-17H,6-7,9H2,1-5H3
InChIKeyDBYHHHYYFMRGOK-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.99
Rot. Bonds8

About 1-(1-methoxybutoxy)-3-(2-methylpentan-3-yl)benzene

1-(1-methoxybutoxy)-3-(2-methylpentan-3-yl)benzene (PubChem CID 143952579) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-(1-methoxybutoxy)-3-(2-methylpentan-3-yl)benzene.

Molecular Properties

Compound Name1-(1-methoxybutoxy)-3-(2-methylpentan-3-yl)benzene
PubChem CID143952579
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name1-(1-methoxybutoxy)-3-(2-methylpentan-3-yl)benzene
SMILESCCCC(OC)Oc1cccc(C(CC)C(C)C)c1
InChIInChI=1S/C17H28O2/c1-6-9-17(18-5)19-15-11-8-10-14(12-15)16(7-2)13(3)4/h8,10-13,16-17H,6-7,9H2,1-5H3
InChIKeyDBYHHHYYFMRGOK-UHFFFAOYSA-N
XLogP4.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.99
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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Related Compounds

(1S)-1-(3-pentan-2-yloxyphenyl)ethanol
CID 107892276
1-fluoro-3-(2-methylpentan-3-yl)benzene
CID 20795498
1-methoxy-3-[1-[2-(3-methoxyphenyl)-3-methylbutoxy]-3-methylbutan-2-yl]benzene
CID 174421855
1-(3-bromohexan-2-yl)-3-methoxybenzene
CID 83051986
2-ethyl-3-(3-methoxyphenyl)hexan-1-amine
CID 142251064
methyl (2R,3R)-3-(3-methoxyphenyl)-2-methylpentanoate
CID 67298001
N,N-diethyl-3-(3-methoxyphenyl)-2-methylpentanamide
CID 71250291
(2S,3R)-3-(3-methoxyphenyl)-N,N,2-trimethylpentanamide
CID 58555143
(2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid
CID 125467992
(3R)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine
CID 78358059
[(2R,3R)-3-(3-methoxyphenyl)-2-methylpentyl]-dimethylazanium
CID 86313247
ethane;(3S)-2-ethyl-3-(3-methoxyphenyl)-N-methylhexan-1-amine
CID 142251017

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxybutoxy)-3-(2-methylpentan-3-yl)benzene?
The IUPAC name of 1-(1-methoxybutoxy)-3-(2-methylpentan-3-yl)benzene (CID 143952579) is 1-(1-methoxybutoxy)-3-(2-methylpentan-3-yl)benzene.
What is the SMILES notation for 1-(1-methoxybutoxy)-3-(2-methylpentan-3-yl)benzene?
The canonical SMILES for 1-(1-methoxybutoxy)-3-(2-methylpentan-3-yl)benzene is CCCC(OC)Oc1cccc(C(CC)C(C)C)c1.
What is the InChIKey of 1-(1-methoxybutoxy)-3-(2-methylpentan-3-yl)benzene?
The InChIKey is DBYHHHYYFMRGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-6-9-17(18-5)19-15-11-8-10-14(12-15)16(7-2)13(3)4/h8,10-13,16-17H,6-7,9H2,1-5H3.
What are the key properties of 1-(1-methoxybutoxy)-3-(2-methylpentan-3-yl)benzene?
1-(1-methoxybutoxy)-3-(2-methylpentan-3-yl)benzene has a molecular weight of 264.41 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxybutoxy)-3-(2-methylpentan-3-yl)benzene is sourced from PubChem (CID 143952579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).