2-[2-(2-carboxy-6-dodec-1-ynylphenyl)propan-2-yl]-3-dodec-1-ynylbenzoic acid

C41H56O4 — CID 139997204

IUPAC2-[2-(2-carboxy-6-dodec-1-ynylphenyl)propan-2-yl]-3-dodec-1-ynylbenzoic acid
SMILESCCCCCCCCCCC#Cc1cccc(C(=O)O)c1C(C)(C)c1c(C#CCCCCCCCCCC)cccc1C(=O)O
InChIInChI=1S/C41H56O4/c1-5-7-9-11-13-15-17-19-21-23-27-33-29-25-31-35(39(42)43)37(33)41(3,4)38-34(30-26-32-36(38)40(44)45)28-24-22-20-18-16-14-12-10-8-6-2/h25-26,29-32H,5-22H2,1-4H3,(H,42,43)(H,44,45)
InChIKeyVUBBMUNLKZJOEK-UHFFFAOYSA-N
MW612.90 g/mol
LogP11.17
Rot. Bonds20

About 2-[2-(2-carboxy-6-dodec-1-ynylphenyl)propan-2-yl]-3-dodec-1-ynylbenzoic acid

2-[2-(2-carboxy-6-dodec-1-ynylphenyl)propan-2-yl]-3-dodec-1-ynylbenzoic acid (PubChem CID 139997204) has the molecular formula C41H56O4 and a molecular weight of 612.90 g/mol. Its IUPAC name is 2-[2-(2-carboxy-6-dodec-1-ynylphenyl)propan-2-yl]-3-dodec-1-ynylbenzoic acid.

Molecular Properties

Compound Name2-[2-(2-carboxy-6-dodec-1-ynylphenyl)propan-2-yl]-3-dodec-1-ynylbenzoic acid
PubChem CID139997204
Molecular FormulaC41H56O4
Molecular Weight612.90 g/mol
Exact Mass612.42
IUPAC Name2-[2-(2-carboxy-6-dodec-1-ynylphenyl)propan-2-yl]-3-dodec-1-ynylbenzoic acid
SMILESCCCCCCCCCCC#Cc1cccc(C(=O)O)c1C(C)(C)c1c(C#CCCCCCCCCCC)cccc1C(=O)O
InChIInChI=1S/C41H56O4/c1-5-7-9-11-13-15-17-19-21-23-27-33-29-25-31-35(39(42)43)37(33)41(3,4)38-34(30-26-32-36(38)40(44)45)28-24-22-20-18-16-14-12-10-8-6-2/h25-26,29-32H,5-22H2,1-4H3,(H,42,43)(H,44,45)
InChIKeyVUBBMUNLKZJOEK-UHFFFAOYSA-N
XLogP11.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.90
LogP ≤ 511.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-(2-carboxy-6-dodec-1-ynylphenyl)propan-2-yl]-3-dodec-1-ynylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-bis(oct-1-ynyl)benzene
CID 11087701
2-pent-1-ynylbenzoic acid
CID 10419975
2,2,2-trifluoro-1-(4-oct-1-ynyl-2,3-dihydroindol-1-yl)ethanone
CID 86661816
3-(2-non-1-ynylphenyl)prop-2-enoic acid
CID 76841458
3-(2-oct-1-ynylphenyl)prop-2-enoic acid
CID 69252054
3-(2-dodec-1-ynylphenyl)propanoic acid
CID 151187733
1-fluoro-2-tridec-1-ynylbenzene
CID 162401723
decane;phthalic acid
CID 158763790
2-hex-1-ynylbenzoyl chloride
CID 10727684
N-(2-oct-1-ynylphenyl)acetamide
CID 11658791
1-(2-hept-1-ynylphenyl)buta-2,3-dien-1-one
CID 25257766
2-[2-[2-carboxy-6-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-3-(2-naphthalen-2-ylethynyl)benzoic acid
CID 139949297

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-carboxy-6-dodec-1-ynylphenyl)propan-2-yl]-3-dodec-1-ynylbenzoic acid?
The IUPAC name of 2-[2-(2-carboxy-6-dodec-1-ynylphenyl)propan-2-yl]-3-dodec-1-ynylbenzoic acid (CID 139997204) is 2-[2-(2-carboxy-6-dodec-1-ynylphenyl)propan-2-yl]-3-dodec-1-ynylbenzoic acid.
What is the SMILES notation for 2-[2-(2-carboxy-6-dodec-1-ynylphenyl)propan-2-yl]-3-dodec-1-ynylbenzoic acid?
The canonical SMILES for 2-[2-(2-carboxy-6-dodec-1-ynylphenyl)propan-2-yl]-3-dodec-1-ynylbenzoic acid is CCCCCCCCCCC#Cc1cccc(C(=O)O)c1C(C)(C)c1c(C#CCCCCCCCCCC)cccc1C(=O)O.
What is the InChIKey of 2-[2-(2-carboxy-6-dodec-1-ynylphenyl)propan-2-yl]-3-dodec-1-ynylbenzoic acid?
The InChIKey is VUBBMUNLKZJOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56O4/c1-5-7-9-11-13-15-17-19-21-23-27-33-29-25-31-35(39(42)43)37(33)41(3,4)38-34(30-26-32-36(38)40(44)45)28-24-22-20-18-16-14-12-10-8-6-2/h25-26,29-32H,5-22H2,1-4H3,(H,42,43)(H,44,45).
What are the key properties of 2-[2-(2-carboxy-6-dodec-1-ynylphenyl)propan-2-yl]-3-dodec-1-ynylbenzoic acid?
2-[2-(2-carboxy-6-dodec-1-ynylphenyl)propan-2-yl]-3-dodec-1-ynylbenzoic acid has a molecular weight of 612.90 g/mol, XLogP of 11.17, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-carboxy-6-dodec-1-ynylphenyl)propan-2-yl]-3-dodec-1-ynylbenzoic acid is sourced from PubChem (CID 139997204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).