2-[2-methyl-1-(8,9,10,11-tetrahydrochrysen-2-yl)propyl]benzene-1,3-dicarboxylic acid

C30H28O4 — CID 174828829

IUPAC2-[2-methyl-1-(8,9,10,11-tetrahydrochrysen-2-yl)propyl]benzene-1,3-dicarboxylic acid
SMILESCC(C)C(c1ccc2c(c1)=CCc1c3c(ccc1=2)=CCCC3)c1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C30H28O4/c1-17(2)27(28-25(29(31)32)8-5-9-26(28)30(33)34)20-12-13-22-19(16-20)11-15-23-21-7-4-3-6-18(21)10-14-24(22)23/h5-6,8-14,16-17,27H,3-4,7,15H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyCOWRBPHREFCDDM-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.61
Rot. Bonds5

About 2-[2-methyl-1-(8,9,10,11-tetrahydrochrysen-2-yl)propyl]benzene-1,3-dicarboxylic acid

2-[2-methyl-1-(8,9,10,11-tetrahydrochrysen-2-yl)propyl]benzene-1,3-dicarboxylic acid (PubChem CID 174828829) has the molecular formula C30H28O4 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[2-methyl-1-(8,9,10,11-tetrahydrochrysen-2-yl)propyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[2-methyl-1-(8,9,10,11-tetrahydrochrysen-2-yl)propyl]benzene-1,3-dicarboxylic acid
PubChem CID174828829
Molecular FormulaC30H28O4
Molecular Weight452.55 g/mol
Exact Mass452.20
IUPAC Name2-[2-methyl-1-(8,9,10,11-tetrahydrochrysen-2-yl)propyl]benzene-1,3-dicarboxylic acid
SMILESCC(C)C(c1ccc2c(c1)=CCc1c3c(ccc1=2)=CCCC3)c1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C30H28O4/c1-17(2)27(28-25(29(31)32)8-5-9-26(28)30(33)34)20-12-13-22-19(16-20)11-15-23-21-7-4-3-6-18(21)10-14-24(22)23/h5-6,8-14,16-17,27H,3-4,7,15H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyCOWRBPHREFCDDM-UHFFFAOYSA-N
XLogP4.61
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-(8,9,10,11-tetrahydrochrysen-2-yl)propyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[2-methyl-1-(8,9,10,11-tetrahydrochrysen-2-yl)propyl]benzene-1,3-dicarboxylic acid (CID 174828829) is 2-[2-methyl-1-(8,9,10,11-tetrahydrochrysen-2-yl)propyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[2-methyl-1-(8,9,10,11-tetrahydrochrysen-2-yl)propyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[2-methyl-1-(8,9,10,11-tetrahydrochrysen-2-yl)propyl]benzene-1,3-dicarboxylic acid is CC(C)C(c1ccc2c(c1)=CCc1c3c(ccc1=2)=CCCC3)c1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-[2-methyl-1-(8,9,10,11-tetrahydrochrysen-2-yl)propyl]benzene-1,3-dicarboxylic acid?
The InChIKey is COWRBPHREFCDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O4/c1-17(2)27(28-25(29(31)32)8-5-9-26(28)30(33)34)20-12-13-22-19(16-20)11-15-23-21-7-4-3-6-18(21)10-14-24(22)23/h5-6,8-14,16-17,27H,3-4,7,15H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 2-[2-methyl-1-(8,9,10,11-tetrahydrochrysen-2-yl)propyl]benzene-1,3-dicarboxylic acid?
2-[2-methyl-1-(8,9,10,11-tetrahydrochrysen-2-yl)propyl]benzene-1,3-dicarboxylic acid has a molecular weight of 452.55 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-(8,9,10,11-tetrahydrochrysen-2-yl)propyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174828829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).