[1-butoxy-2-(3-methylbutoxy)-2-phenylethyl]benzene

C23H32O2 — CID 139393088

IUPAC[1-butoxy-2-(3-methylbutoxy)-2-phenylethyl]benzene
SMILESCCCCOC(c1ccccc1)C(OCCC(C)C)c1ccccc1
InChIInChI=1S/C23H32O2/c1-4-5-17-24-22(20-12-8-6-9-13-20)23(25-18-16-19(2)3)21-14-10-7-11-15-21/h6-15,19,22-23H,4-5,16-18H2,1-3H3
InChIKeyJQBLMEBIDXGHPW-UHFFFAOYSA-N
MW340.51 g/mol
LogP6.35
Rot. Bonds11

About [1-butoxy-2-(3-methylbutoxy)-2-phenylethyl]benzene

[1-butoxy-2-(3-methylbutoxy)-2-phenylethyl]benzene (PubChem CID 139393088) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is [1-butoxy-2-(3-methylbutoxy)-2-phenylethyl]benzene.

Molecular Properties

Compound Name[1-butoxy-2-(3-methylbutoxy)-2-phenylethyl]benzene
PubChem CID139393088
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name[1-butoxy-2-(3-methylbutoxy)-2-phenylethyl]benzene
SMILESCCCCOC(c1ccccc1)C(OCCC(C)C)c1ccccc1
InChIInChI=1S/C23H32O2/c1-4-5-17-24-22(20-12-8-6-9-13-20)23(25-18-16-19(2)3)21-14-10-7-11-15-21/h6-15,19,22-23H,4-5,16-18H2,1-3H3
InChIKeyJQBLMEBIDXGHPW-UHFFFAOYSA-N
XLogP6.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 56.35
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

(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
2-(3-methylbutoxy)-1,2-diphenylethanamine
CID 43104834
[(1R,2R)-2-phenyl-1,2-dipropoxyethyl]benzene
CID 10983775
(1-methoxy-2-phenyl-2-propoxyethyl)benzene
CID 175600461
1-pentoxypropylbenzene
CID 57033372
3-butoxy-3-phenylpropan-1-amine
CID 114998461
1,3-dibutoxybutylbenzene
CID 22372610
1-pentoxybutylbenzene
CID 173061669
1-pentoxyethylbenzene;hydrate
CID 174634303
N-ethyl-3-methyl-2-(3-methylbutoxy)-1-phenylbutan-1-amine
CID 63473474
1-butoxy-N,N-dimethyl-1-phenylmethanamine
CID 11183372
1-dodecoxyhexylbenzene
CID 174774790

Frequently Asked Questions

What is the IUPAC name of [1-butoxy-2-(3-methylbutoxy)-2-phenylethyl]benzene?
The IUPAC name of [1-butoxy-2-(3-methylbutoxy)-2-phenylethyl]benzene (CID 139393088) is [1-butoxy-2-(3-methylbutoxy)-2-phenylethyl]benzene.
What is the SMILES notation for [1-butoxy-2-(3-methylbutoxy)-2-phenylethyl]benzene?
The canonical SMILES for [1-butoxy-2-(3-methylbutoxy)-2-phenylethyl]benzene is CCCCOC(c1ccccc1)C(OCCC(C)C)c1ccccc1.
What is the InChIKey of [1-butoxy-2-(3-methylbutoxy)-2-phenylethyl]benzene?
The InChIKey is JQBLMEBIDXGHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2/c1-4-5-17-24-22(20-12-8-6-9-13-20)23(25-18-16-19(2)3)21-14-10-7-11-15-21/h6-15,19,22-23H,4-5,16-18H2,1-3H3.
What are the key properties of [1-butoxy-2-(3-methylbutoxy)-2-phenylethyl]benzene?
[1-butoxy-2-(3-methylbutoxy)-2-phenylethyl]benzene has a molecular weight of 340.51 g/mol, XLogP of 6.35, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butoxy-2-(3-methylbutoxy)-2-phenylethyl]benzene is sourced from PubChem (CID 139393088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).