4-chloro-5-methyl-1-propan-2-ylcyclohexa-1,3-diene

C10H15Cl — CID 175631703

IUPAC4-chloro-5-methyl-1-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=CC=C(Cl)C(C)C1
InChIInChI=1S/C10H15Cl/c1-7(2)9-4-5-10(11)8(3)6-9/h4-5,7-8H,6H2,1-3H3
InChIKeyXHTUVMVAOBSFKY-UHFFFAOYSA-N
MW170.68 g/mol
LogP3.73
Rot. Bonds1

About 4-chloro-5-methyl-1-propan-2-ylcyclohexa-1,3-diene

4-chloro-5-methyl-1-propan-2-ylcyclohexa-1,3-diene (PubChem CID 175631703) has the molecular formula C10H15Cl and a molecular weight of 170.68 g/mol. Its IUPAC name is 4-chloro-5-methyl-1-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name4-chloro-5-methyl-1-propan-2-ylcyclohexa-1,3-diene
PubChem CID175631703
Molecular FormulaC10H15Cl
Molecular Weight170.68 g/mol
Exact Mass170.09
IUPAC Name4-chloro-5-methyl-1-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=CC=C(Cl)C(C)C1
InChIInChI=1S/C10H15Cl/c1-7(2)9-4-5-10(11)8(3)6-9/h4-5,7-8H,6H2,1-3H3
InChIKeyXHTUVMVAOBSFKY-UHFFFAOYSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.68
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-1-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 4-chloro-5-methyl-1-propan-2-ylcyclohexa-1,3-diene (CID 175631703) is 4-chloro-5-methyl-1-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 4-chloro-5-methyl-1-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 4-chloro-5-methyl-1-propan-2-ylcyclohexa-1,3-diene is CC(C)C1=CC=C(Cl)C(C)C1.
What is the InChIKey of 4-chloro-5-methyl-1-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is XHTUVMVAOBSFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Cl/c1-7(2)9-4-5-10(11)8(3)6-9/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 4-chloro-5-methyl-1-propan-2-ylcyclohexa-1,3-diene?
4-chloro-5-methyl-1-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 170.68 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-1-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 175631703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).