1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene;[(E)-3,3-dimethylbut-1-enyl]benzene

C24H31Cl — CID 158437299

IUPAC1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene;[(E)-3,3-dimethylbut-1-enyl]benzene
SMILESCC(C)(C)/C=C/c1cccc(Cl)c1.CC(C)(C)/C=C/c1ccccc1
InChIInChI=1S/C12H15Cl.C12H16/c1-12(2,3)8-7-10-5-4-6-11(13)9-10;1-12(2,3)10-9-11-7-5-4-6-8-11/h4-9H,1-3H3;4-10H,1-3H3/b8-7+;10-9+
InChIKeyHCJSJXYMWMCDKJ-HYVDGJKMSA-N
MW354.97 g/mol
LogP8.15
Rot. Bonds2

About 1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene;[(E)-3,3-dimethylbut-1-enyl]benzene

1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene;[(E)-3,3-dimethylbut-1-enyl]benzene (PubChem CID 158437299) has the molecular formula C24H31Cl and a molecular weight of 354.97 g/mol. Its IUPAC name is 1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene;[(E)-3,3-dimethylbut-1-enyl]benzene.

Molecular Properties

Compound Name1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene;[(E)-3,3-dimethylbut-1-enyl]benzene
PubChem CID158437299
Molecular FormulaC24H31Cl
Molecular Weight354.97 g/mol
Exact Mass354.21
IUPAC Name1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene;[(E)-3,3-dimethylbut-1-enyl]benzene
SMILESCC(C)(C)/C=C/c1cccc(Cl)c1.CC(C)(C)/C=C/c1ccccc1
InChIInChI=1S/C12H15Cl.C12H16/c1-12(2,3)8-7-10-5-4-6-11(13)9-10;1-12(2,3)10-9-11-7-5-4-6-8-11/h4-9H,1-3H3;4-10H,1-3H3/b8-7+;10-9+
InChIKeyHCJSJXYMWMCDKJ-HYVDGJKMSA-N
XLogP8.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.97
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene;[(E)-3,3-dimethylbut-1-enyl]benzene?
The IUPAC name of 1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene;[(E)-3,3-dimethylbut-1-enyl]benzene (CID 158437299) is 1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene;[(E)-3,3-dimethylbut-1-enyl]benzene.
What is the SMILES notation for 1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene;[(E)-3,3-dimethylbut-1-enyl]benzene?
The canonical SMILES for 1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene;[(E)-3,3-dimethylbut-1-enyl]benzene is CC(C)(C)/C=C/c1cccc(Cl)c1.CC(C)(C)/C=C/c1ccccc1.
What is the InChIKey of 1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene;[(E)-3,3-dimethylbut-1-enyl]benzene?
The InChIKey is HCJSJXYMWMCDKJ-HYVDGJKMSA-N. The full InChI is InChI=1S/C12H15Cl.C12H16/c1-12(2,3)8-7-10-5-4-6-11(13)9-10;1-12(2,3)10-9-11-7-5-4-6-8-11/h4-9H,1-3H3;4-10H,1-3H3/b8-7+;10-9+.
What are the key properties of 1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene;[(E)-3,3-dimethylbut-1-enyl]benzene?
1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene;[(E)-3,3-dimethylbut-1-enyl]benzene has a molecular weight of 354.97 g/mol, XLogP of 8.15, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene;[(E)-3,3-dimethylbut-1-enyl]benzene is sourced from PubChem (CID 158437299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).