1-butoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene

C18H28O2 — CID 24770159

IUPAC1-butoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene
SMILESC=CCc1cc(OCCC(C)C)ccc1OCCCC
InChIInChI=1S/C18H28O2/c1-5-7-12-20-18-10-9-17(14-16(18)8-6-2)19-13-11-15(3)4/h6,9-10,14-15H,2,5,7-8,11-13H2,1,3-4H3
InChIKeySMDPRWGLNJLZCZ-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.02
Rot. Bonds10

About 1-butoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene

1-butoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene (PubChem CID 24770159) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-butoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene.

Molecular Properties

Compound Name1-butoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene
PubChem CID24770159
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name1-butoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene
SMILESC=CCc1cc(OCCC(C)C)ccc1OCCCC
InChIInChI=1S/C18H28O2/c1-5-7-12-20-18-10-9-17(14-16(18)8-6-2)19-13-11-15(3)4/h6,9-10,14-15H,2,5,7-8,11-13H2,1,3-4H3
InChIKeySMDPRWGLNJLZCZ-UHFFFAOYSA-N
XLogP5.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Butylated Hydroxyanisole
CID 8456
Delta-Tocopherol
CID 92094
Tocotrienol
CID 9929901
Carvacryl acetate
CID 80792
3-Methoxytoluene
CID 7530
Thymyl methyl ether
CID 14104
Thymol acetate
CID 68252
2-Methylanisole
CID 33637
Carvacryl methyl ether
CID 80790
Dihydrobenzofuran
CID 10329
Hthq
CID 119193
2-tert-Butyl-4-hydroxyanisole
CID 6932

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene?
The IUPAC name of 1-butoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene (CID 24770159) is 1-butoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene.
What is the SMILES notation for 1-butoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene?
The canonical SMILES for 1-butoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene is C=CCc1cc(OCCC(C)C)ccc1OCCCC.
What is the InChIKey of 1-butoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene?
The InChIKey is SMDPRWGLNJLZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-5-7-12-20-18-10-9-17(14-16(18)8-6-2)19-13-11-15(3)4/h6,9-10,14-15H,2,5,7-8,11-13H2,1,3-4H3.
What are the key properties of 1-butoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene?
1-butoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene has a molecular weight of 276.42 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-(3-methylbutoxy)-2-prop-2-enylbenzene is sourced from PubChem (CID 24770159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).