3-[2-(1-chloropropan-2-yl)hepta-2,4-dienyl]-5-fluoro-1,6-dimethylcyclohexa-1,3-diene

C18H26ClF — CID 91165582

IUPAC3-[2-(1-chloropropan-2-yl)hepta-2,4-dienyl]-5-fluoro-1,6-dimethylcyclohexa-1,3-diene
SMILESCCC=CC=C(CC1=CC(F)C(C)C(C)=C1)C(C)CCl
InChIInChI=1S/C18H26ClF/c1-5-6-7-8-17(14(3)12-19)10-16-9-13(2)15(4)18(20)11-16/h6-9,11,14-15,18H,5,10,12H2,1-4H3
InChIKeyLCZCSUJRHKUBLM-UHFFFAOYSA-N
MW296.86 g/mol
LogP6.00
Rot. Bonds6

About 3-[2-(1-chloropropan-2-yl)hepta-2,4-dienyl]-5-fluoro-1,6-dimethylcyclohexa-1,3-diene

3-[2-(1-chloropropan-2-yl)hepta-2,4-dienyl]-5-fluoro-1,6-dimethylcyclohexa-1,3-diene (PubChem CID 91165582) has the molecular formula C18H26ClF and a molecular weight of 296.86 g/mol. Its IUPAC name is 3-[2-(1-chloropropan-2-yl)hepta-2,4-dienyl]-5-fluoro-1,6-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3-[2-(1-chloropropan-2-yl)hepta-2,4-dienyl]-5-fluoro-1,6-dimethylcyclohexa-1,3-diene
PubChem CID91165582
Molecular FormulaC18H26ClF
Molecular Weight296.86 g/mol
Exact Mass296.17
IUPAC Name3-[2-(1-chloropropan-2-yl)hepta-2,4-dienyl]-5-fluoro-1,6-dimethylcyclohexa-1,3-diene
SMILESCCC=CC=C(CC1=CC(F)C(C)C(C)=C1)C(C)CCl
InChIInChI=1S/C18H26ClF/c1-5-6-7-8-17(14(3)12-19)10-16-9-13(2)15(4)18(20)11-16/h6-9,11,14-15,18H,5,10,12H2,1-4H3
InChIKeyLCZCSUJRHKUBLM-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.86
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-chloropropan-2-yl)hepta-2,4-dienyl]-5-fluoro-1,6-dimethylcyclohexa-1,3-diene?
The IUPAC name of 3-[2-(1-chloropropan-2-yl)hepta-2,4-dienyl]-5-fluoro-1,6-dimethylcyclohexa-1,3-diene (CID 91165582) is 3-[2-(1-chloropropan-2-yl)hepta-2,4-dienyl]-5-fluoro-1,6-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 3-[2-(1-chloropropan-2-yl)hepta-2,4-dienyl]-5-fluoro-1,6-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 3-[2-(1-chloropropan-2-yl)hepta-2,4-dienyl]-5-fluoro-1,6-dimethylcyclohexa-1,3-diene is CCC=CC=C(CC1=CC(F)C(C)C(C)=C1)C(C)CCl.
What is the InChIKey of 3-[2-(1-chloropropan-2-yl)hepta-2,4-dienyl]-5-fluoro-1,6-dimethylcyclohexa-1,3-diene?
The InChIKey is LCZCSUJRHKUBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClF/c1-5-6-7-8-17(14(3)12-19)10-16-9-13(2)15(4)18(20)11-16/h6-9,11,14-15,18H,5,10,12H2,1-4H3.
What are the key properties of 3-[2-(1-chloropropan-2-yl)hepta-2,4-dienyl]-5-fluoro-1,6-dimethylcyclohexa-1,3-diene?
3-[2-(1-chloropropan-2-yl)hepta-2,4-dienyl]-5-fluoro-1,6-dimethylcyclohexa-1,3-diene has a molecular weight of 296.86 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-chloropropan-2-yl)hepta-2,4-dienyl]-5-fluoro-1,6-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 91165582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).