1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methoxy-2-propylbenzene

C16H22O — CID 143922994

IUPAC1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methoxy-2-propylbenzene
SMILESC=C(C)/C(C)=C/c1cccc(OC)c1CCC
InChIInChI=1S/C16H22O/c1-6-8-15-14(11-13(4)12(2)3)9-7-10-16(15)17-5/h7,9-11H,2,6,8H2,1,3-5H3/b13-11+
InChIKeyBJIUUDHWPNLNTD-ACCUITESSA-N
MW230.35 g/mol
LogP4.63
Rot. Bonds5

About 1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methoxy-2-propylbenzene

1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methoxy-2-propylbenzene (PubChem CID 143922994) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methoxy-2-propylbenzene.

Molecular Properties

Compound Name1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methoxy-2-propylbenzene
PubChem CID143922994
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methoxy-2-propylbenzene
SMILESC=C(C)/C(C)=C/c1cccc(OC)c1CCC
InChIInChI=1S/C16H22O/c1-6-8-15-14(11-13(4)12(2)3)9-7-10-16(15)17-5/h7,9-11H,2,6,8H2,1,3-5H3/b13-11+
InChIKeyBJIUUDHWPNLNTD-ACCUITESSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methoxy-2-propylbenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methoxy-2-propylbenzene?
The IUPAC name of 1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methoxy-2-propylbenzene (CID 143922994) is 1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methoxy-2-propylbenzene.
What is the SMILES notation for 1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methoxy-2-propylbenzene?
The canonical SMILES for 1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methoxy-2-propylbenzene is C=C(C)/C(C)=C/c1cccc(OC)c1CCC.
What is the InChIKey of 1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methoxy-2-propylbenzene?
The InChIKey is BJIUUDHWPNLNTD-ACCUITESSA-N. The full InChI is InChI=1S/C16H22O/c1-6-8-15-14(11-13(4)12(2)3)9-7-10-16(15)17-5/h7,9-11H,2,6,8H2,1,3-5H3/b13-11+.
What are the key properties of 1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methoxy-2-propylbenzene?
1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methoxy-2-propylbenzene has a molecular weight of 230.35 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methoxy-2-propylbenzene is sourced from PubChem (CID 143922994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).