1-chloro-3-[(2E)-4-methylpenta-2,4-dien-2-yl]benzene

C12H13Cl — CID 143764224

IUPAC1-chloro-3-[(2E)-4-methylpenta-2,4-dien-2-yl]benzene
SMILESC=C(C)/C=C(\C)c1cccc(Cl)c1
InChIInChI=1S/C12H13Cl/c1-9(2)7-10(3)11-5-4-6-12(13)8-11/h4-8H,1H2,2-3H3/b10-7+
InChIKeyCOWVSXZFBTUVGA-JXMROGBWSA-N
MW192.69 g/mol
LogP4.32
Rot. Bonds2

About 1-chloro-3-[(2E)-4-methylpenta-2,4-dien-2-yl]benzene

1-chloro-3-[(2E)-4-methylpenta-2,4-dien-2-yl]benzene (PubChem CID 143764224) has the molecular formula C12H13Cl and a molecular weight of 192.69 g/mol. Its IUPAC name is 1-chloro-3-[(2E)-4-methylpenta-2,4-dien-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-3-[(2E)-4-methylpenta-2,4-dien-2-yl]benzene
PubChem CID143764224
Molecular FormulaC12H13Cl
Molecular Weight192.69 g/mol
Exact Mass192.07
IUPAC Name1-chloro-3-[(2E)-4-methylpenta-2,4-dien-2-yl]benzene
SMILESC=C(C)/C=C(\C)c1cccc(Cl)c1
InChIInChI=1S/C12H13Cl/c1-9(2)7-10(3)11-5-4-6-12(13)8-11/h4-8H,1H2,2-3H3/b10-7+
InChIKeyCOWVSXZFBTUVGA-JXMROGBWSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 20717800
1-chloro-3-[1-(3-chlorophenyl)ethenyl]benzene
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CID 16745205
1-(3-chlorophenyl)ethenamine
CID 144912576
1-(3-chlorophenyl)ethanethione
CID 89040141
(E)-4-(3-chlorophenyl)pent-3-enoic acid
CID 83950160
3-(3-chlorophenyl)-2-methylbut-3-en-2-ol
CID 135085879
2-(3-chlorophenyl)prop-2-enenitrile
CID 21447869
3-(3-chlorophenyl)-N-methylbut-3-en-1-amine
CID 117269039
oxolan-2-ylmethyl 3-(3-chlorophenyl)but-2-enoate
CID 71861239
(E)-3-(3-chlorophenyl)-4,4,4-trifluorobut-2-en-1-amine
CID 115041180
2-chloro-1-(3-chlorophenyl)prop-2-en-1-one
CID 23626689

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(2E)-4-methylpenta-2,4-dien-2-yl]benzene?
The IUPAC name of 1-chloro-3-[(2E)-4-methylpenta-2,4-dien-2-yl]benzene (CID 143764224) is 1-chloro-3-[(2E)-4-methylpenta-2,4-dien-2-yl]benzene.
What is the SMILES notation for 1-chloro-3-[(2E)-4-methylpenta-2,4-dien-2-yl]benzene?
The canonical SMILES for 1-chloro-3-[(2E)-4-methylpenta-2,4-dien-2-yl]benzene is C=C(C)/C=C(\C)c1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-[(2E)-4-methylpenta-2,4-dien-2-yl]benzene?
The InChIKey is COWVSXZFBTUVGA-JXMROGBWSA-N. The full InChI is InChI=1S/C12H13Cl/c1-9(2)7-10(3)11-5-4-6-12(13)8-11/h4-8H,1H2,2-3H3/b10-7+.
What are the key properties of 1-chloro-3-[(2E)-4-methylpenta-2,4-dien-2-yl]benzene?
1-chloro-3-[(2E)-4-methylpenta-2,4-dien-2-yl]benzene has a molecular weight of 192.69 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(2E)-4-methylpenta-2,4-dien-2-yl]benzene is sourced from PubChem (CID 143764224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).