1-[6-(3-methylbuta-1,3-dien-2-yloxy)hexoxy]-4-[(E)-prop-1-enyl]benzene

C20H28O2 — CID 144942641

IUPAC1-[6-(3-methylbuta-1,3-dien-2-yloxy)hexoxy]-4-[(E)-prop-1-enyl]benzene
SMILESC=C(C)C(=C)OCCCCCCOc1ccc(/C=C/C)cc1
InChIInChI=1S/C20H28O2/c1-5-10-19-11-13-20(14-12-19)22-16-9-7-6-8-15-21-18(4)17(2)3/h5,10-14H,2,4,6-9,15-16H2,1,3H3/b10-5+
InChIKeyVTGONXNHXYEZGL-BJMVGYQFSA-N
MW300.44 g/mol
LogP5.77
Rot. Bonds11

About 1-[6-(3-methylbuta-1,3-dien-2-yloxy)hexoxy]-4-[(E)-prop-1-enyl]benzene

1-[6-(3-methylbuta-1,3-dien-2-yloxy)hexoxy]-4-[(E)-prop-1-enyl]benzene (PubChem CID 144942641) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-[6-(3-methylbuta-1,3-dien-2-yloxy)hexoxy]-4-[(E)-prop-1-enyl]benzene.

Molecular Properties

Compound Name1-[6-(3-methylbuta-1,3-dien-2-yloxy)hexoxy]-4-[(E)-prop-1-enyl]benzene
PubChem CID144942641
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name1-[6-(3-methylbuta-1,3-dien-2-yloxy)hexoxy]-4-[(E)-prop-1-enyl]benzene
SMILESC=C(C)C(=C)OCCCCCCOc1ccc(/C=C/C)cc1
InChIInChI=1S/C20H28O2/c1-5-10-19-11-13-20(14-12-19)22-16-9-7-6-8-15-21-18(4)17(2)3/h5,10-14H,2,4,6-9,15-16H2,1,3H3/b10-5+
InChIKeyVTGONXNHXYEZGL-BJMVGYQFSA-N
XLogP5.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-methylbuta-1,3-dien-2-yloxy)hexoxy]-4-[(E)-prop-1-enyl]benzene?
The IUPAC name of 1-[6-(3-methylbuta-1,3-dien-2-yloxy)hexoxy]-4-[(E)-prop-1-enyl]benzene (CID 144942641) is 1-[6-(3-methylbuta-1,3-dien-2-yloxy)hexoxy]-4-[(E)-prop-1-enyl]benzene.
What is the SMILES notation for 1-[6-(3-methylbuta-1,3-dien-2-yloxy)hexoxy]-4-[(E)-prop-1-enyl]benzene?
The canonical SMILES for 1-[6-(3-methylbuta-1,3-dien-2-yloxy)hexoxy]-4-[(E)-prop-1-enyl]benzene is C=C(C)C(=C)OCCCCCCOc1ccc(/C=C/C)cc1.
What is the InChIKey of 1-[6-(3-methylbuta-1,3-dien-2-yloxy)hexoxy]-4-[(E)-prop-1-enyl]benzene?
The InChIKey is VTGONXNHXYEZGL-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H28O2/c1-5-10-19-11-13-20(14-12-19)22-16-9-7-6-8-15-21-18(4)17(2)3/h5,10-14H,2,4,6-9,15-16H2,1,3H3/b10-5+.
What are the key properties of 1-[6-(3-methylbuta-1,3-dien-2-yloxy)hexoxy]-4-[(E)-prop-1-enyl]benzene?
1-[6-(3-methylbuta-1,3-dien-2-yloxy)hexoxy]-4-[(E)-prop-1-enyl]benzene has a molecular weight of 300.44 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-methylbuta-1,3-dien-2-yloxy)hexoxy]-4-[(E)-prop-1-enyl]benzene is sourced from PubChem (CID 144942641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).