1-O-(cyclohepta-1,4,6-trien-1-ylmethyl) 2-O-(2,2,4-trimethylpentan-3-yl) benzene-1,2-dicarboxylate

C24H30O4 — CID 163676476

IUPAC1-O-(cyclohepta-1,4,6-trien-1-ylmethyl) 2-O-(2,2,4-trimethylpentan-3-yl) benzene-1,2-dicarboxylate
SMILESCC(C)C(OC(=O)c1ccccc1C(=O)OCC1=CCC=CC=C1)C(C)(C)C
InChIInChI=1S/C24H30O4/c1-17(2)21(24(3,4)5)28-23(26)20-15-11-10-14-19(20)22(25)27-16-18-12-8-6-7-9-13-18/h6-8,10-15,17,21H,9,16H2,1-5H3
InChIKeyJHDBVRVJQDXEIN-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.51
Rot. Bonds6

About 1-O-(cyclohepta-1,4,6-trien-1-ylmethyl) 2-O-(2,2,4-trimethylpentan-3-yl) benzene-1,2-dicarboxylate

1-O-(cyclohepta-1,4,6-trien-1-ylmethyl) 2-O-(2,2,4-trimethylpentan-3-yl) benzene-1,2-dicarboxylate (PubChem CID 163676476) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-O-(cyclohepta-1,4,6-trien-1-ylmethyl) 2-O-(2,2,4-trimethylpentan-3-yl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(cyclohepta-1,4,6-trien-1-ylmethyl) 2-O-(2,2,4-trimethylpentan-3-yl) benzene-1,2-dicarboxylate
PubChem CID163676476
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name1-O-(cyclohepta-1,4,6-trien-1-ylmethyl) 2-O-(2,2,4-trimethylpentan-3-yl) benzene-1,2-dicarboxylate
SMILESCC(C)C(OC(=O)c1ccccc1C(=O)OCC1=CCC=CC=C1)C(C)(C)C
InChIInChI=1S/C24H30O4/c1-17(2)21(24(3,4)5)28-23(26)20-15-11-10-14-19(20)22(25)27-16-18-12-8-6-7-9-13-18/h6-8,10-15,17,21H,9,16H2,1-5H3
InChIKeyJHDBVRVJQDXEIN-UHFFFAOYSA-N
XLogP5.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-(cyclohepta-1,4,6-trien-1-ylmethyl) 2-O-(2,2,4-trimethylpentan-3-yl) benzene-1,2-dicarboxylate 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 1-O-(cyclohepta-1,4,6-trien-1-ylmethyl) 2-O-(2,2,4-trimethylpentan-3-yl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-(cyclohepta-1,4,6-trien-1-ylmethyl) 2-O-(2,2,4-trimethylpentan-3-yl) benzene-1,2-dicarboxylate (CID 163676476) is 1-O-(cyclohepta-1,4,6-trien-1-ylmethyl) 2-O-(2,2,4-trimethylpentan-3-yl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(cyclohepta-1,4,6-trien-1-ylmethyl) 2-O-(2,2,4-trimethylpentan-3-yl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(cyclohepta-1,4,6-trien-1-ylmethyl) 2-O-(2,2,4-trimethylpentan-3-yl) benzene-1,2-dicarboxylate is CC(C)C(OC(=O)c1ccccc1C(=O)OCC1=CCC=CC=C1)C(C)(C)C.
What is the InChIKey of 1-O-(cyclohepta-1,4,6-trien-1-ylmethyl) 2-O-(2,2,4-trimethylpentan-3-yl) benzene-1,2-dicarboxylate?
The InChIKey is JHDBVRVJQDXEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-17(2)21(24(3,4)5)28-23(26)20-15-11-10-14-19(20)22(25)27-16-18-12-8-6-7-9-13-18/h6-8,10-15,17,21H,9,16H2,1-5H3.
What are the key properties of 1-O-(cyclohepta-1,4,6-trien-1-ylmethyl) 2-O-(2,2,4-trimethylpentan-3-yl) benzene-1,2-dicarboxylate?
1-O-(cyclohepta-1,4,6-trien-1-ylmethyl) 2-O-(2,2,4-trimethylpentan-3-yl) benzene-1,2-dicarboxylate has a molecular weight of 382.50 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohepta-1,4,6-trien-1-ylmethyl) 2-O-(2,2,4-trimethylpentan-3-yl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 163676476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).