(5,5-dimethylcyclohepta-1,3,6-trien-1-yl) 2,2,4-triethyl-4-methylhexanoate

C22H36O2 — CID 123275640

IUPAC(5,5-dimethylcyclohepta-1,3,6-trien-1-yl) 2,2,4-triethyl-4-methylhexanoate
SMILESCCC(C)(CC)CC(CC)(CC)C(=O)OC1=CC=CC(C)(C)C=C1
InChIInChI=1S/C22H36O2/c1-8-21(7,9-2)17-22(10-3,11-4)19(23)24-18-13-12-15-20(5,6)16-14-18/h12-16H,8-11,17H2,1-7H3
InChIKeyVLIJEMWXYCBHOR-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.59
Rot. Bonds8

About (5,5-dimethylcyclohepta-1,3,6-trien-1-yl) 2,2,4-triethyl-4-methylhexanoate

(5,5-dimethylcyclohepta-1,3,6-trien-1-yl) 2,2,4-triethyl-4-methylhexanoate (PubChem CID 123275640) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (5,5-dimethylcyclohepta-1,3,6-trien-1-yl) 2,2,4-triethyl-4-methylhexanoate.

Molecular Properties

Compound Name(5,5-dimethylcyclohepta-1,3,6-trien-1-yl) 2,2,4-triethyl-4-methylhexanoate
PubChem CID123275640
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(5,5-dimethylcyclohepta-1,3,6-trien-1-yl) 2,2,4-triethyl-4-methylhexanoate
SMILESCCC(C)(CC)CC(CC)(CC)C(=O)OC1=CC=CC(C)(C)C=C1
InChIInChI=1S/C22H36O2/c1-8-21(7,9-2)17-22(10-3,11-4)19(23)24-18-13-12-15-20(5,6)16-14-18/h12-16H,8-11,17H2,1-7H3
InChIKeyVLIJEMWXYCBHOR-UHFFFAOYSA-N
XLogP6.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5,5-dimethylcyclohepta-1,3,6-trien-1-yl) 2,2,4-triethyl-4-methylhexanoate?
The IUPAC name of (5,5-dimethylcyclohepta-1,3,6-trien-1-yl) 2,2,4-triethyl-4-methylhexanoate (CID 123275640) is (5,5-dimethylcyclohepta-1,3,6-trien-1-yl) 2,2,4-triethyl-4-methylhexanoate.
What is the SMILES notation for (5,5-dimethylcyclohepta-1,3,6-trien-1-yl) 2,2,4-triethyl-4-methylhexanoate?
The canonical SMILES for (5,5-dimethylcyclohepta-1,3,6-trien-1-yl) 2,2,4-triethyl-4-methylhexanoate is CCC(C)(CC)CC(CC)(CC)C(=O)OC1=CC=CC(C)(C)C=C1.
What is the InChIKey of (5,5-dimethylcyclohepta-1,3,6-trien-1-yl) 2,2,4-triethyl-4-methylhexanoate?
The InChIKey is VLIJEMWXYCBHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-8-21(7,9-2)17-22(10-3,11-4)19(23)24-18-13-12-15-20(5,6)16-14-18/h12-16H,8-11,17H2,1-7H3.
What are the key properties of (5,5-dimethylcyclohepta-1,3,6-trien-1-yl) 2,2,4-triethyl-4-methylhexanoate?
(5,5-dimethylcyclohepta-1,3,6-trien-1-yl) 2,2,4-triethyl-4-methylhexanoate has a molecular weight of 332.53 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethylcyclohepta-1,3,6-trien-1-yl) 2,2,4-triethyl-4-methylhexanoate is sourced from PubChem (CID 123275640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).