3,7-dimethyloct-6-enyl 2-phenylacetate

C18H26O2 — CID 8767

IUPAC3,7-dimethyloct-6-enyl 2-phenylacetate
SMILESCC(C)=CCCC(C)CCOC(=O)Cc1ccccc1
InChIInChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3
InChIKeyCVJBFMVLVJZZMM-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.54
Rot. Bonds8

About 3,7-dimethyloct-6-enyl 2-phenylacetate

3,7-dimethyloct-6-enyl 2-phenylacetate (PubChem CID 8767) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 2-phenylacetate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 2-phenylacetate
PubChem CID8767
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name3,7-dimethyloct-6-enyl 2-phenylacetate
SMILESCC(C)=CCCC(C)CCOC(=O)Cc1ccccc1
InChIInChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3
InChIKeyCVJBFMVLVJZZMM-UHFFFAOYSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,7-dimethyloct-6-enyl 2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 2-phenylacetate?
The IUPAC name of 3,7-dimethyloct-6-enyl 2-phenylacetate (CID 8767) is 3,7-dimethyloct-6-enyl 2-phenylacetate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 2-phenylacetate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 2-phenylacetate is CC(C)=CCCC(C)CCOC(=O)Cc1ccccc1.
What is the InChIKey of 3,7-dimethyloct-6-enyl 2-phenylacetate?
The InChIKey is CVJBFMVLVJZZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3.
What are the key properties of 3,7-dimethyloct-6-enyl 2-phenylacetate?
3,7-dimethyloct-6-enyl 2-phenylacetate has a molecular weight of 274.40 g/mol, XLogP of 4.54, 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-phenylacetate is sourced from PubChem (CID 8767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).