2-(3-chloropropyl)-6-methylcyclohexa-1,3-diene

C10H15Cl — CID 139318110

IUPAC2-(3-chloropropyl)-6-methylcyclohexa-1,3-diene
SMILESCC1C=C(CCCCl)C=CC1
InChIInChI=1S/C10H15Cl/c1-9-4-2-5-10(8-9)6-3-7-11/h2,5,8-9H,3-4,6-7H2,1H3
InChIKeyBGTMQWTUJCDZOH-UHFFFAOYSA-N
MW170.68 g/mol
LogP3.53
Rot. Bonds3

About 2-(3-chloropropyl)-6-methylcyclohexa-1,3-diene

2-(3-chloropropyl)-6-methylcyclohexa-1,3-diene (PubChem CID 139318110) has the molecular formula C10H15Cl and a molecular weight of 170.68 g/mol. Its IUPAC name is 2-(3-chloropropyl)-6-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(3-chloropropyl)-6-methylcyclohexa-1,3-diene
PubChem CID139318110
Molecular FormulaC10H15Cl
Molecular Weight170.68 g/mol
Exact Mass170.09
IUPAC Name2-(3-chloropropyl)-6-methylcyclohexa-1,3-diene
SMILESCC1C=C(CCCCl)C=CC1
InChIInChI=1S/C10H15Cl/c1-9-4-2-5-10(8-9)6-3-7-11/h2,5,8-9H,3-4,6-7H2,1H3
InChIKeyBGTMQWTUJCDZOH-UHFFFAOYSA-N
XLogP3.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.68
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-6-methylcyclohexa-1,3-diene?
The IUPAC name of 2-(3-chloropropyl)-6-methylcyclohexa-1,3-diene (CID 139318110) is 2-(3-chloropropyl)-6-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-(3-chloropropyl)-6-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-(3-chloropropyl)-6-methylcyclohexa-1,3-diene is CC1C=C(CCCCl)C=CC1.
What is the InChIKey of 2-(3-chloropropyl)-6-methylcyclohexa-1,3-diene?
The InChIKey is BGTMQWTUJCDZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Cl/c1-9-4-2-5-10(8-9)6-3-7-11/h2,5,8-9H,3-4,6-7H2,1H3.
What are the key properties of 2-(3-chloropropyl)-6-methylcyclohexa-1,3-diene?
2-(3-chloropropyl)-6-methylcyclohexa-1,3-diene has a molecular weight of 170.68 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-6-methylcyclohexa-1,3-diene is sourced from PubChem (CID 139318110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).