1-(chloromethyl)-4-[(2E,4Z)-6-(chloromethyl)hepta-2,4,6-trien-3-yl]benzene

C15H16Cl2 — CID 143986114

IUPAC1-(chloromethyl)-4-[(2E,4Z)-6-(chloromethyl)hepta-2,4,6-trien-3-yl]benzene
SMILESC=C(/C=C\C(=C/C)c1ccc(CCl)cc1)CCl
InChIInChI=1S/C15H16Cl2/c1-3-14(7-4-12(2)10-16)15-8-5-13(11-17)6-9-15/h3-9H,2,10-11H2,1H3/b7-4-,14-3+
InChIKeyOLFSMHVANMUVMQ-NQWNGWNOSA-N
MW267.20 g/mol
LogP5.18
Rot. Bonds5

About 1-(chloromethyl)-4-[(2E,4Z)-6-(chloromethyl)hepta-2,4,6-trien-3-yl]benzene

1-(chloromethyl)-4-[(2E,4Z)-6-(chloromethyl)hepta-2,4,6-trien-3-yl]benzene (PubChem CID 143986114) has the molecular formula C15H16Cl2 and a molecular weight of 267.20 g/mol. Its IUPAC name is 1-(chloromethyl)-4-[(2E,4Z)-6-(chloromethyl)hepta-2,4,6-trien-3-yl]benzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-[(2E,4Z)-6-(chloromethyl)hepta-2,4,6-trien-3-yl]benzene
PubChem CID143986114
Molecular FormulaC15H16Cl2
Molecular Weight267.20 g/mol
Exact Mass266.06
IUPAC Name1-(chloromethyl)-4-[(2E,4Z)-6-(chloromethyl)hepta-2,4,6-trien-3-yl]benzene
SMILESC=C(/C=C\C(=C/C)c1ccc(CCl)cc1)CCl
InChIInChI=1S/C15H16Cl2/c1-3-14(7-4-12(2)10-16)15-8-5-13(11-17)6-9-15/h3-9H,2,10-11H2,1H3/b7-4-,14-3+
InChIKeyOLFSMHVANMUVMQ-NQWNGWNOSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.20
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-[(2E,4Z)-6-(chloromethyl)hepta-2,4,6-trien-3-yl]benzene?
The IUPAC name of 1-(chloromethyl)-4-[(2E,4Z)-6-(chloromethyl)hepta-2,4,6-trien-3-yl]benzene (CID 143986114) is 1-(chloromethyl)-4-[(2E,4Z)-6-(chloromethyl)hepta-2,4,6-trien-3-yl]benzene.
What is the SMILES notation for 1-(chloromethyl)-4-[(2E,4Z)-6-(chloromethyl)hepta-2,4,6-trien-3-yl]benzene?
The canonical SMILES for 1-(chloromethyl)-4-[(2E,4Z)-6-(chloromethyl)hepta-2,4,6-trien-3-yl]benzene is C=C(/C=C\C(=C/C)c1ccc(CCl)cc1)CCl.
What is the InChIKey of 1-(chloromethyl)-4-[(2E,4Z)-6-(chloromethyl)hepta-2,4,6-trien-3-yl]benzene?
The InChIKey is OLFSMHVANMUVMQ-NQWNGWNOSA-N. The full InChI is InChI=1S/C15H16Cl2/c1-3-14(7-4-12(2)10-16)15-8-5-13(11-17)6-9-15/h3-9H,2,10-11H2,1H3/b7-4-,14-3+.
What are the key properties of 1-(chloromethyl)-4-[(2E,4Z)-6-(chloromethyl)hepta-2,4,6-trien-3-yl]benzene?
1-(chloromethyl)-4-[(2E,4Z)-6-(chloromethyl)hepta-2,4,6-trien-3-yl]benzene has a molecular weight of 267.20 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-[(2E,4Z)-6-(chloromethyl)hepta-2,4,6-trien-3-yl]benzene is sourced from PubChem (CID 143986114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).