1-chloro-4-[(3R)-hexa-1,5-dien-3-yl]benzene

C12H13Cl — CID 122229914

IUPAC1-chloro-4-[(3R)-hexa-1,5-dien-3-yl]benzene
SMILESC=CC[C@H](C=C)c1ccc(Cl)cc1
InChIInChI=1S/C12H13Cl/c1-3-5-10(4-2)11-6-8-12(13)9-7-11/h3-4,6-10H,1-2,5H2/t10-/m0/s1
InChIKeyZJFWFZOOOAQXFQ-JTQLQIEISA-N
MW192.69 g/mol
LogP4.19
Rot. Bonds4

About 1-chloro-4-[(3R)-hexa-1,5-dien-3-yl]benzene

1-chloro-4-[(3R)-hexa-1,5-dien-3-yl]benzene (PubChem CID 122229914) has the molecular formula C12H13Cl and a molecular weight of 192.69 g/mol. Its IUPAC name is 1-chloro-4-[(3R)-hexa-1,5-dien-3-yl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(3R)-hexa-1,5-dien-3-yl]benzene
PubChem CID122229914
Molecular FormulaC12H13Cl
Molecular Weight192.69 g/mol
Exact Mass192.07
IUPAC Name1-chloro-4-[(3R)-hexa-1,5-dien-3-yl]benzene
SMILESC=CC[C@H](C=C)c1ccc(Cl)cc1
InChIInChI=1S/C12H13Cl/c1-3-5-10(4-2)11-6-8-12(13)9-7-11/h3-4,6-10H,1-2,5H2/t10-/m0/s1
InChIKeyZJFWFZOOOAQXFQ-JTQLQIEISA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-hexa-1,5-dien-3-yl]-4-iodobenzene
CID 122229910
1-chloro-4-(1-fluorobut-3-enyl)benzene
CID 86040171
(1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 171212189
3-(4-chlorophenyl)hex-5-enal
CID 132510864
(2S)-2-(4-chlorophenyl)pent-4-enoic acid
CID 11447156
N-[1-(4-chlorophenyl)ethyl]pent-4-en-2-amine
CID 115632133
1-chloro-4-[(1R)-1-ethoxybut-3-enyl]benzene
CID 125492960
ethyl (3S)-3-(4-chlorophenyl)pent-4-enoate
CID 154714131
N-[1-(4-chlorophenyl)but-3-enyl]pent-4-en-2-amine
CID 102574540
1-(4-chlorophenyl)prop-2-en-1-amine
CID 12987192
4-chloro-N-hepta-1,6-dien-4-ylaniline
CID 12026048
(4-hexa-1,5-dien-3-ylphenyl)-(2-hydroxyphenyl)methanone
CID 175344897

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(3R)-hexa-1,5-dien-3-yl]benzene?
The IUPAC name of 1-chloro-4-[(3R)-hexa-1,5-dien-3-yl]benzene (CID 122229914) is 1-chloro-4-[(3R)-hexa-1,5-dien-3-yl]benzene.
What is the SMILES notation for 1-chloro-4-[(3R)-hexa-1,5-dien-3-yl]benzene?
The canonical SMILES for 1-chloro-4-[(3R)-hexa-1,5-dien-3-yl]benzene is C=CC[C@H](C=C)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(3R)-hexa-1,5-dien-3-yl]benzene?
The InChIKey is ZJFWFZOOOAQXFQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13Cl/c1-3-5-10(4-2)11-6-8-12(13)9-7-11/h3-4,6-10H,1-2,5H2/t10-/m0/s1.
What are the key properties of 1-chloro-4-[(3R)-hexa-1,5-dien-3-yl]benzene?
1-chloro-4-[(3R)-hexa-1,5-dien-3-yl]benzene has a molecular weight of 192.69 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(3R)-hexa-1,5-dien-3-yl]benzene is sourced from PubChem (CID 122229914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).