2,3,4-tris(3-methyl-1-naphthalen-1-ylbutan-2-yl)cyclobutane-1-carboxylic acid

C50H56O2 — CID 70090772

IUPAC2,3,4-tris(3-methyl-1-naphthalen-1-ylbutan-2-yl)cyclobutane-1-carboxylic acid
SMILESCC(C)C(Cc1cccc2ccccc12)C1C(C(=O)O)C(C(Cc2cccc3ccccc23)C(C)C)C1C(Cc1cccc2ccccc12)C(C)C
InChIInChI=1S/C50H56O2/c1-31(2)43(28-37-22-13-19-34-16-7-10-25-40(34)37)46-47(44(32(3)4)29-38-23-14-20-35-17-8-11-26-41(35)38)49(50(51)52)48(46)45(33(5)6)30-39-24-15-21-36-18-9-12-27-42(36)39/h7-27,31-33,43-49H,28-30H2,1-6H3,(H,51,52)
InChIKeyMQAYBHIUZWAMTM-UHFFFAOYSA-N
MW689.00 g/mol
LogP12.55
Rot. Bonds13

About 2,3,4-tris(3-methyl-1-naphthalen-1-ylbutan-2-yl)cyclobutane-1-carboxylic acid

2,3,4-tris(3-methyl-1-naphthalen-1-ylbutan-2-yl)cyclobutane-1-carboxylic acid (PubChem CID 70090772) has the molecular formula C50H56O2 and a molecular weight of 689.00 g/mol. Its IUPAC name is 2,3,4-tris(3-methyl-1-naphthalen-1-ylbutan-2-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2,3,4-tris(3-methyl-1-naphthalen-1-ylbutan-2-yl)cyclobutane-1-carboxylic acid
PubChem CID70090772
Molecular FormulaC50H56O2
Molecular Weight689.00 g/mol
Exact Mass688.43
IUPAC Name2,3,4-tris(3-methyl-1-naphthalen-1-ylbutan-2-yl)cyclobutane-1-carboxylic acid
SMILESCC(C)C(Cc1cccc2ccccc12)C1C(C(=O)O)C(C(Cc2cccc3ccccc23)C(C)C)C1C(Cc1cccc2ccccc12)C(C)C
InChIInChI=1S/C50H56O2/c1-31(2)43(28-37-22-13-19-34-16-7-10-25-40(34)37)46-47(44(32(3)4)29-38-23-14-20-35-17-8-11-26-41(35)38)49(50(51)52)48(46)45(33(5)6)30-39-24-15-21-36-18-9-12-27-42(36)39/h7-27,31-33,43-49H,28-30H2,1-6H3,(H,51,52)
InChIKeyMQAYBHIUZWAMTM-UHFFFAOYSA-N
XLogP12.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.00
LogP ≤ 512.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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amino 2-methyl-3-naphthalen-1-ylpropanoate
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Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris(3-methyl-1-naphthalen-1-ylbutan-2-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 2,3,4-tris(3-methyl-1-naphthalen-1-ylbutan-2-yl)cyclobutane-1-carboxylic acid (CID 70090772) is 2,3,4-tris(3-methyl-1-naphthalen-1-ylbutan-2-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2,3,4-tris(3-methyl-1-naphthalen-1-ylbutan-2-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2,3,4-tris(3-methyl-1-naphthalen-1-ylbutan-2-yl)cyclobutane-1-carboxylic acid is CC(C)C(Cc1cccc2ccccc12)C1C(C(=O)O)C(C(Cc2cccc3ccccc23)C(C)C)C1C(Cc1cccc2ccccc12)C(C)C.
What is the InChIKey of 2,3,4-tris(3-methyl-1-naphthalen-1-ylbutan-2-yl)cyclobutane-1-carboxylic acid?
The InChIKey is MQAYBHIUZWAMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56O2/c1-31(2)43(28-37-22-13-19-34-16-7-10-25-40(34)37)46-47(44(32(3)4)29-38-23-14-20-35-17-8-11-26-41(35)38)49(50(51)52)48(46)45(33(5)6)30-39-24-15-21-36-18-9-12-27-42(36)39/h7-27,31-33,43-49H,28-30H2,1-6H3,(H,51,52).
What are the key properties of 2,3,4-tris(3-methyl-1-naphthalen-1-ylbutan-2-yl)cyclobutane-1-carboxylic acid?
2,3,4-tris(3-methyl-1-naphthalen-1-ylbutan-2-yl)cyclobutane-1-carboxylic acid has a molecular weight of 689.00 g/mol, XLogP of 12.55, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris(3-methyl-1-naphthalen-1-ylbutan-2-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 70090772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).