3-dodec-1-ynylnaphthalene-1,6-dicarboxylic acid

C24H28O4 — CID 139997250

IUPAC3-dodec-1-ynylnaphthalene-1,6-dicarboxylic acid
SMILESCCCCCCCCCCC#Cc1cc(C(=O)O)c2ccc(C(=O)O)cc2c1
InChIInChI=1S/C24H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-18-15-20-17-19(23(25)26)13-14-21(20)22(16-18)24(27)28/h13-17H,2-10H2,1H3,(H,25,26)(H,27,28)
InChIKeyOCMYYHGLPPCSKF-UHFFFAOYSA-N
MW380.48 g/mol
LogP6.12
Rot. Bonds10

About 3-dodec-1-ynylnaphthalene-1,6-dicarboxylic acid

3-dodec-1-ynylnaphthalene-1,6-dicarboxylic acid (PubChem CID 139997250) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is 3-dodec-1-ynylnaphthalene-1,6-dicarboxylic acid.

Molecular Properties

Compound Name3-dodec-1-ynylnaphthalene-1,6-dicarboxylic acid
PubChem CID139997250
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name3-dodec-1-ynylnaphthalene-1,6-dicarboxylic acid
SMILESCCCCCCCCCCC#Cc1cc(C(=O)O)c2ccc(C(=O)O)cc2c1
InChIInChI=1S/C24H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-18-15-20-17-19(23(25)26)13-14-21(20)22(16-18)24(27)28/h13-17H,2-10H2,1H3,(H,25,26)(H,27,28)
InChIKeyOCMYYHGLPPCSKF-UHFFFAOYSA-N
XLogP6.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 56.12
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'}

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Related Compounds

2-(3-dodec-1-ynylphenoxy)terephthalic acid
CID 139997277
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
5-(1,3-dioxo-5-tetradec-1-ynylisoindol-2-yl)benzene-1,3-dicarboxylic acid
CID 59499562
6-[2-(3,5-difluoro-4-pentoxyphenyl)ethynyl]naphthalene-2-carboxylic acid
CID 176587058
ethane;methyl 2-methyl-4-oct-1-ynylbenzoate
CID 144791153
2,6-bis(4-oct-1-ynylpyrazol-1-yl)pyridine-4-carboxylic acid
CID 57381608
tridec-1-ynylbenzene
CID 19991064
2-heptadecylterephthalic acid
CID 19597057
2-[2-(2-carboxy-6-dodec-1-ynylphenyl)propan-2-yl]-3-dodec-1-ynylbenzoic acid
CID 139997204
2-octadecoxyterephthalic acid
CID 142668937
ethane;non-1-ynylbenzene
CID 143616673
4-(2-dec-1-ynyl-4-fluorophenyl)benzoic acid
CID 142655088

Frequently Asked Questions

What is the IUPAC name of 3-dodec-1-ynylnaphthalene-1,6-dicarboxylic acid?
The IUPAC name of 3-dodec-1-ynylnaphthalene-1,6-dicarboxylic acid (CID 139997250) is 3-dodec-1-ynylnaphthalene-1,6-dicarboxylic acid.
What is the SMILES notation for 3-dodec-1-ynylnaphthalene-1,6-dicarboxylic acid?
The canonical SMILES for 3-dodec-1-ynylnaphthalene-1,6-dicarboxylic acid is CCCCCCCCCCC#Cc1cc(C(=O)O)c2ccc(C(=O)O)cc2c1.
What is the InChIKey of 3-dodec-1-ynylnaphthalene-1,6-dicarboxylic acid?
The InChIKey is OCMYYHGLPPCSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-18-15-20-17-19(23(25)26)13-14-21(20)22(16-18)24(27)28/h13-17H,2-10H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-dodec-1-ynylnaphthalene-1,6-dicarboxylic acid?
3-dodec-1-ynylnaphthalene-1,6-dicarboxylic acid has a molecular weight of 380.48 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodec-1-ynylnaphthalene-1,6-dicarboxylic acid is sourced from PubChem (CID 139997250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).