2-(3-chloropropoxy)-3-methoxycyclohexa-1,3-diene

C10H15ClO2 — CID 173009288

IUPAC2-(3-chloropropoxy)-3-methoxycyclohexa-1,3-diene
SMILESCOC1=CCCC=C1OCCCCl
InChIInChI=1S/C10H15ClO2/c1-12-9-5-2-3-6-10(9)13-8-4-7-11/h5-6H,2-4,7-8H2,1H3
InChIKeyQKTHECXRPBUAMY-UHFFFAOYSA-N
MW202.68 g/mol
LogP2.84
Rot. Bonds5

About 2-(3-chloropropoxy)-3-methoxycyclohexa-1,3-diene

2-(3-chloropropoxy)-3-methoxycyclohexa-1,3-diene (PubChem CID 173009288) has the molecular formula C10H15ClO2 and a molecular weight of 202.68 g/mol. Its IUPAC name is 2-(3-chloropropoxy)-3-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(3-chloropropoxy)-3-methoxycyclohexa-1,3-diene
PubChem CID173009288
Molecular FormulaC10H15ClO2
Molecular Weight202.68 g/mol
Exact Mass202.08
IUPAC Name2-(3-chloropropoxy)-3-methoxycyclohexa-1,3-diene
SMILESCOC1=CCCC=C1OCCCCl
InChIInChI=1S/C10H15ClO2/c1-12-9-5-2-3-6-10(9)13-8-4-7-11/h5-6H,2-4,7-8H2,1H3
InChIKeyQKTHECXRPBUAMY-UHFFFAOYSA-N
XLogP2.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropoxy)-3-methoxycyclohexa-1,3-diene?
The IUPAC name of 2-(3-chloropropoxy)-3-methoxycyclohexa-1,3-diene (CID 173009288) is 2-(3-chloropropoxy)-3-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-(3-chloropropoxy)-3-methoxycyclohexa-1,3-diene?
The canonical SMILES for 2-(3-chloropropoxy)-3-methoxycyclohexa-1,3-diene is COC1=CCCC=C1OCCCCl.
What is the InChIKey of 2-(3-chloropropoxy)-3-methoxycyclohexa-1,3-diene?
The InChIKey is QKTHECXRPBUAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO2/c1-12-9-5-2-3-6-10(9)13-8-4-7-11/h5-6H,2-4,7-8H2,1H3.
What are the key properties of 2-(3-chloropropoxy)-3-methoxycyclohexa-1,3-diene?
2-(3-chloropropoxy)-3-methoxycyclohexa-1,3-diene has a molecular weight of 202.68 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropoxy)-3-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 173009288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).