3-(chloromethyl)hexa-1,4-dienylbenzene

C13H15Cl — CID 174732594

IUPAC3-(chloromethyl)hexa-1,4-dienylbenzene
SMILESCC=CC(C=Cc1ccccc1)CCl
InChIInChI=1S/C13H15Cl/c1-2-6-13(11-14)10-9-12-7-4-3-5-8-12/h2-10,13H,11H2,1H3
InChIKeyVLJZYZAGGBZVDT-UHFFFAOYSA-N
MW206.72 g/mol
LogP4.13
Rot. Bonds4

About 3-(chloromethyl)hexa-1,4-dienylbenzene

3-(chloromethyl)hexa-1,4-dienylbenzene (PubChem CID 174732594) has the molecular formula C13H15Cl and a molecular weight of 206.72 g/mol. Its IUPAC name is 3-(chloromethyl)hexa-1,4-dienylbenzene.

Molecular Properties

Compound Name3-(chloromethyl)hexa-1,4-dienylbenzene
PubChem CID174732594
Molecular FormulaC13H15Cl
Molecular Weight206.72 g/mol
Exact Mass206.09
IUPAC Name3-(chloromethyl)hexa-1,4-dienylbenzene
SMILESCC=CC(C=Cc1ccccc1)CCl
InChIInChI=1S/C13H15Cl/c1-2-6-13(11-14)10-9-12-7-4-3-5-8-12/h2-10,13H,11H2,1H3
InChIKeyVLJZYZAGGBZVDT-UHFFFAOYSA-N
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.72
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

trimethyl(2-phenylethenyl)phosphanium
CID 69015838
triphenyl-[(E)-2-phenylethenyl]phosphanium
CID 6332815
[(E)-4,4-difluoro-3-methylbut-1-enyl]benzene
CID 132509961
(1E,5E)-1-phenylhepta-1,5-dien-4-ol
CID 100975516
(E,2R)-2-ethenyl-4-phenylbut-3-en-1-ol
CID 134955286
ethane;[(Z)-prop-1-enyl]benzene
CID 90831801
CID 157355117
CID 157355117
6-phenyl-4-(2-phenylethenyl)hex-5-en-1-amine
CID 139723158
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
[(1E,4E)-hexa-1,4-dienyl]benzene
CID 13068859
(E,3S)-1-phenylpent-1-en-3-ol
CID 10654561
2-[(E)-2-phenylethenyl]pent-4-enal
CID 12714689

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)hexa-1,4-dienylbenzene?
The IUPAC name of 3-(chloromethyl)hexa-1,4-dienylbenzene (CID 174732594) is 3-(chloromethyl)hexa-1,4-dienylbenzene.
What is the SMILES notation for 3-(chloromethyl)hexa-1,4-dienylbenzene?
The canonical SMILES for 3-(chloromethyl)hexa-1,4-dienylbenzene is CC=CC(C=Cc1ccccc1)CCl.
What is the InChIKey of 3-(chloromethyl)hexa-1,4-dienylbenzene?
The InChIKey is VLJZYZAGGBZVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl/c1-2-6-13(11-14)10-9-12-7-4-3-5-8-12/h2-10,13H,11H2,1H3.
What are the key properties of 3-(chloromethyl)hexa-1,4-dienylbenzene?
3-(chloromethyl)hexa-1,4-dienylbenzene has a molecular weight of 206.72 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)hexa-1,4-dienylbenzene is sourced from PubChem (CID 174732594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).