2,2-bis(3-prop-1-en-2-ylphenyl)hexanedioic acid

C24H26O4 — CID 21425672

IUPAC2,2-bis(3-prop-1-en-2-ylphenyl)hexanedioic acid
SMILESC=C(C)c1cccc(C(CCCC(=O)O)(C(=O)O)c2cccc(C(=C)C)c2)c1
InChIInChI=1S/C24H26O4/c1-16(2)18-8-5-10-20(14-18)24(23(27)28,13-7-12-22(25)26)21-11-6-9-19(15-21)17(3)4/h5-6,8-11,14-15H,1,3,7,12-13H2,2,4H3,(H,25,26)(H,27,28)
InChIKeyQBNLPKNTANANIG-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.38
Rot. Bonds9

About 2,2-bis(3-prop-1-en-2-ylphenyl)hexanedioic acid

2,2-bis(3-prop-1-en-2-ylphenyl)hexanedioic acid (PubChem CID 21425672) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2,2-bis(3-prop-1-en-2-ylphenyl)hexanedioic acid.

Molecular Properties

Compound Name2,2-bis(3-prop-1-en-2-ylphenyl)hexanedioic acid
PubChem CID21425672
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Name2,2-bis(3-prop-1-en-2-ylphenyl)hexanedioic acid
SMILESC=C(C)c1cccc(C(CCCC(=O)O)(C(=O)O)c2cccc(C(=C)C)c2)c1
InChIInChI=1S/C24H26O4/c1-16(2)18-8-5-10-20(14-18)24(23(27)28,13-7-12-22(25)26)21-11-6-9-19(15-21)17(3)4/h5-6,8-11,14-15H,1,3,7,12-13H2,2,4H3,(H,25,26)(H,27,28)
InChIKeyQBNLPKNTANANIG-UHFFFAOYSA-N
XLogP5.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3-prop-1-en-2-ylphenyl)hexanedioic acid?
The IUPAC name of 2,2-bis(3-prop-1-en-2-ylphenyl)hexanedioic acid (CID 21425672) is 2,2-bis(3-prop-1-en-2-ylphenyl)hexanedioic acid.
What is the SMILES notation for 2,2-bis(3-prop-1-en-2-ylphenyl)hexanedioic acid?
The canonical SMILES for 2,2-bis(3-prop-1-en-2-ylphenyl)hexanedioic acid is C=C(C)c1cccc(C(CCCC(=O)O)(C(=O)O)c2cccc(C(=C)C)c2)c1.
What is the InChIKey of 2,2-bis(3-prop-1-en-2-ylphenyl)hexanedioic acid?
The InChIKey is QBNLPKNTANANIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4/c1-16(2)18-8-5-10-20(14-18)24(23(27)28,13-7-12-22(25)26)21-11-6-9-19(15-21)17(3)4/h5-6,8-11,14-15H,1,3,7,12-13H2,2,4H3,(H,25,26)(H,27,28).
What are the key properties of 2,2-bis(3-prop-1-en-2-ylphenyl)hexanedioic acid?
2,2-bis(3-prop-1-en-2-ylphenyl)hexanedioic acid has a molecular weight of 378.47 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3-prop-1-en-2-ylphenyl)hexanedioic acid is sourced from PubChem (CID 21425672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).