3,7-dimethyloct-6-enyl 2-(4-chlorophenyl)acetate

C18H25ClO2 — CID 118720732

IUPAC3,7-dimethyloct-6-enyl 2-(4-chlorophenyl)acetate
SMILESCC(C)=CCCC(C)CCOC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H25ClO2/c1-14(2)5-4-6-15(3)11-12-21-18(20)13-16-7-9-17(19)10-8-16/h5,7-10,15H,4,6,11-13H2,1-3H3
InChIKeyQJHKRRTUGOUVQN-UHFFFAOYSA-N
MW308.85 g/mol
LogP5.20
Rot. Bonds8

About 3,7-dimethyloct-6-enyl 2-(4-chlorophenyl)acetate

3,7-dimethyloct-6-enyl 2-(4-chlorophenyl)acetate (PubChem CID 118720732) has the molecular formula C18H25ClO2 and a molecular weight of 308.85 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 2-(4-chlorophenyl)acetate
PubChem CID118720732
Molecular FormulaC18H25ClO2
Molecular Weight308.85 g/mol
Exact Mass308.15
IUPAC Name3,7-dimethyloct-6-enyl 2-(4-chlorophenyl)acetate
SMILESCC(C)=CCCC(C)CCOC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H25ClO2/c1-14(2)5-4-6-15(3)11-12-21-18(20)13-16-7-9-17(19)10-8-16/h5,7-10,15H,4,6,11-13H2,1-3H3
InChIKeyQJHKRRTUGOUVQN-UHFFFAOYSA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.85
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 2-(4-chlorophenyl)acetate?
The IUPAC name of 3,7-dimethyloct-6-enyl 2-(4-chlorophenyl)acetate (CID 118720732) is 3,7-dimethyloct-6-enyl 2-(4-chlorophenyl)acetate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 2-(4-chlorophenyl)acetate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 2-(4-chlorophenyl)acetate is CC(C)=CCCC(C)CCOC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 3,7-dimethyloct-6-enyl 2-(4-chlorophenyl)acetate?
The InChIKey is QJHKRRTUGOUVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO2/c1-14(2)5-4-6-15(3)11-12-21-18(20)13-16-7-9-17(19)10-8-16/h5,7-10,15H,4,6,11-13H2,1-3H3.
What are the key properties of 3,7-dimethyloct-6-enyl 2-(4-chlorophenyl)acetate?
3,7-dimethyloct-6-enyl 2-(4-chlorophenyl)acetate has a molecular weight of 308.85 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 118720732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).