2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-methylnaphthalene;methane;prop-1-ene

C22H28 — CID 144631897

IUPAC2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-methylnaphthalene;methane;prop-1-ene
SMILESC.C=C/C(=C\C=C/C)c1ccc2cc(C)ccc2c1.C=CC
InChIInChI=1S/C18H18.C3H6.CH4/c1-4-6-7-15(5-2)17-11-10-16-12-14(3)8-9-18(16)13-17;1-3-2;/h4-13H,2H2,1,3H3;3H,1H2,2H3;1H4/b6-4-,15-7+;;
InChIKeyWJYKMPXYFMAHDS-NIGBQLDGSA-N
MW292.47 g/mol
LogP7.12
Rot. Bonds3

About 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-methylnaphthalene;methane;prop-1-ene

2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-methylnaphthalene;methane;prop-1-ene (PubChem CID 144631897) has the molecular formula C22H28 and a molecular weight of 292.47 g/mol. Its IUPAC name is 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-methylnaphthalene;methane;prop-1-ene.

Molecular Properties

Compound Name2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-methylnaphthalene;methane;prop-1-ene
PubChem CID144631897
Molecular FormulaC22H28
Molecular Weight292.47 g/mol
Exact Mass292.22
IUPAC Name2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-methylnaphthalene;methane;prop-1-ene
SMILESC.C=C/C(=C\C=C/C)c1ccc2cc(C)ccc2c1.C=CC
InChIInChI=1S/C18H18.C3H6.CH4/c1-4-6-7-15(5-2)17-11-10-16-12-14(3)8-9-18(16)13-17;1-3-2;/h4-13H,2H2,1,3H3;3H,1H2,2H3;1H4/b6-4-,15-7+;;
InChIKeyWJYKMPXYFMAHDS-NIGBQLDGSA-N
XLogP7.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.47
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-methylnaphthalene;methane;prop-1-ene?
The IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-methylnaphthalene;methane;prop-1-ene (CID 144631897) is 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-methylnaphthalene;methane;prop-1-ene.
What is the SMILES notation for 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-methylnaphthalene;methane;prop-1-ene?
The canonical SMILES for 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-methylnaphthalene;methane;prop-1-ene is C.C=C/C(=C\C=C/C)c1ccc2cc(C)ccc2c1.C=CC.
What is the InChIKey of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-methylnaphthalene;methane;prop-1-ene?
The InChIKey is WJYKMPXYFMAHDS-NIGBQLDGSA-N. The full InChI is InChI=1S/C18H18.C3H6.CH4/c1-4-6-7-15(5-2)17-11-10-16-12-14(3)8-9-18(16)13-17;1-3-2;/h4-13H,2H2,1,3H3;3H,1H2,2H3;1H4/b6-4-,15-7+;;.
What are the key properties of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-methylnaphthalene;methane;prop-1-ene?
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-methylnaphthalene;methane;prop-1-ene has a molecular weight of 292.47 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-methylnaphthalene;methane;prop-1-ene is sourced from PubChem (CID 144631897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).