(5-methyl-2-propan-2-ylphenyl) 3-ethenyl-3,7-dimethyloct-6-enoate

C22H32O2 — CID 139600048

IUPAC(5-methyl-2-propan-2-ylphenyl) 3-ethenyl-3,7-dimethyloct-6-enoate
SMILESC=CC(C)(CCC=C(C)C)CC(=O)Oc1cc(C)ccc1C(C)C
InChIInChI=1S/C22H32O2/c1-8-22(7,13-9-10-16(2)3)15-21(23)24-20-14-18(6)11-12-19(20)17(4)5/h8,10-12,14,17H,1,9,13,15H2,2-7H3
InChIKeyKNLDMHRUFLTMHY-UHFFFAOYSA-N
MW328.50 g/mol
LogP6.35
Rot. Bonds8

About (5-methyl-2-propan-2-ylphenyl) 3-ethenyl-3,7-dimethyloct-6-enoate

(5-methyl-2-propan-2-ylphenyl) 3-ethenyl-3,7-dimethyloct-6-enoate (PubChem CID 139600048) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 3-ethenyl-3,7-dimethyloct-6-enoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 3-ethenyl-3,7-dimethyloct-6-enoate
PubChem CID139600048
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 3-ethenyl-3,7-dimethyloct-6-enoate
SMILESC=CC(C)(CCC=C(C)C)CC(=O)Oc1cc(C)ccc1C(C)C
InChIInChI=1S/C22H32O2/c1-8-22(7,13-9-10-16(2)3)15-21(23)24-20-14-18(6)11-12-19(20)17(4)5/h8,10-12,14,17H,1,9,13,15H2,2-7H3
InChIKeyKNLDMHRUFLTMHY-UHFFFAOYSA-N
XLogP6.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-propan-2-ylphenyl) (2E)-3,7-dimethylocta-2,6-dienoate
CID 170275266
(5-methyl-2-propan-2-ylphenyl) (Z)-2-methylbut-2-enoate
CID 24862589
(3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 680450
ethyl (5-methyl-2-propan-2-ylphenyl) carbonate
CID 162444144
(3,5-dimethoxyphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8758790
(5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate
CID 78894828
propan-2-yl 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 54941393
3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854693
2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895
(6R)-6-ethenyl-4-hydroxy-6,10-dimethylundeca-3,9-dien-2-one
CID 162961639
5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854469
methyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 7761368

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) 3-ethenyl-3,7-dimethyloct-6-enoate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 3-ethenyl-3,7-dimethyloct-6-enoate (CID 139600048) is (5-methyl-2-propan-2-ylphenyl) 3-ethenyl-3,7-dimethyloct-6-enoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 3-ethenyl-3,7-dimethyloct-6-enoate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 3-ethenyl-3,7-dimethyloct-6-enoate is C=CC(C)(CCC=C(C)C)CC(=O)Oc1cc(C)ccc1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 3-ethenyl-3,7-dimethyloct-6-enoate?
The InChIKey is KNLDMHRUFLTMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2/c1-8-22(7,13-9-10-16(2)3)15-21(23)24-20-14-18(6)11-12-19(20)17(4)5/h8,10-12,14,17H,1,9,13,15H2,2-7H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 3-ethenyl-3,7-dimethyloct-6-enoate?
(5-methyl-2-propan-2-ylphenyl) 3-ethenyl-3,7-dimethyloct-6-enoate has a molecular weight of 328.50 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 3-ethenyl-3,7-dimethyloct-6-enoate is sourced from PubChem (CID 139600048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).