1-chloro-3-[(2E,4Z)-2-methylhepta-2,4-dienyl]benzene

C14H17Cl — CID 144850681

IUPAC1-chloro-3-[(2E,4Z)-2-methylhepta-2,4-dienyl]benzene
SMILESCC/C=C\C=C(/C)Cc1cccc(Cl)c1
InChIInChI=1S/C14H17Cl/c1-3-4-5-7-12(2)10-13-8-6-9-14(15)11-13/h4-9,11H,3,10H2,1-2H3/b5-4-,12-7+
InChIKeyBLKYOPGBDTXJGB-HCRNJAACSA-N
MW220.74 g/mol
LogP4.80
Rot. Bonds4

About 1-chloro-3-[(2E,4Z)-2-methylhepta-2,4-dienyl]benzene

1-chloro-3-[(2E,4Z)-2-methylhepta-2,4-dienyl]benzene (PubChem CID 144850681) has the molecular formula C14H17Cl and a molecular weight of 220.74 g/mol. Its IUPAC name is 1-chloro-3-[(2E,4Z)-2-methylhepta-2,4-dienyl]benzene.

Molecular Properties

Compound Name1-chloro-3-[(2E,4Z)-2-methylhepta-2,4-dienyl]benzene
PubChem CID144850681
Molecular FormulaC14H17Cl
Molecular Weight220.74 g/mol
Exact Mass220.10
IUPAC Name1-chloro-3-[(2E,4Z)-2-methylhepta-2,4-dienyl]benzene
SMILESCC/C=C\C=C(/C)Cc1cccc(Cl)c1
InChIInChI=1S/C14H17Cl/c1-3-4-5-7-12(2)10-13-8-6-9-14(15)11-13/h4-9,11H,3,10H2,1-2H3/b5-4-,12-7+
InChIKeyBLKYOPGBDTXJGB-HCRNJAACSA-N
XLogP4.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.74
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(2E,4Z)-2-methylhepta-2,4-dienyl]benzene?
The IUPAC name of 1-chloro-3-[(2E,4Z)-2-methylhepta-2,4-dienyl]benzene (CID 144850681) is 1-chloro-3-[(2E,4Z)-2-methylhepta-2,4-dienyl]benzene.
What is the SMILES notation for 1-chloro-3-[(2E,4Z)-2-methylhepta-2,4-dienyl]benzene?
The canonical SMILES for 1-chloro-3-[(2E,4Z)-2-methylhepta-2,4-dienyl]benzene is CC/C=C\C=C(/C)Cc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-[(2E,4Z)-2-methylhepta-2,4-dienyl]benzene?
The InChIKey is BLKYOPGBDTXJGB-HCRNJAACSA-N. The full InChI is InChI=1S/C14H17Cl/c1-3-4-5-7-12(2)10-13-8-6-9-14(15)11-13/h4-9,11H,3,10H2,1-2H3/b5-4-,12-7+.
What are the key properties of 1-chloro-3-[(2E,4Z)-2-methylhepta-2,4-dienyl]benzene?
1-chloro-3-[(2E,4Z)-2-methylhepta-2,4-dienyl]benzene has a molecular weight of 220.74 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(2E,4Z)-2-methylhepta-2,4-dienyl]benzene is sourced from PubChem (CID 144850681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).