3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid

C25H36O4 — CID 70447170

IUPAC3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid
SMILESCCCCCCCCCCCC#Cc1cccc(CC(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C25H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-15-13-16-22(17-21)18-23(19-24(26)27)20-25(28)29/h13,15-17,23H,2-11,18-20H2,1H3,(H,26,27)(H,28,29)
InChIKeyLDBMYHBSHLPXGG-UHFFFAOYSA-N
MW400.56 g/mol
LogP6.07
Rot. Bonds15

About 3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid

3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid (PubChem CID 70447170) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid.

Molecular Properties

Compound Name3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid
PubChem CID70447170
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid
SMILESCCCCCCCCCCCC#Cc1cccc(CC(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C25H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-15-13-16-22(17-21)18-23(19-24(26)27)20-25(28)29/h13,15-17,23H,2-11,18-20H2,1H3,(H,26,27)(H,28,29)
InChIKeyLDBMYHBSHLPXGG-UHFFFAOYSA-N
XLogP6.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 56.07
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

(3S)-3-[(3-oct-1-ynylphenyl)sulfamoylamino]pentanoic acid
CID 89472649
tridec-1-ynylbenzene
CID 19991064
N-hydroxy-2-(3-oct-1-ynylphenyl)-2-phenylacetamide
CID 135320296
N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide
CID 18373000
ethane;non-1-ynylbenzene
CID 143616673
1-bromo-3-non-1-ynylbenzene
CID 155367802
[2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate
CID 70446708
3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide
CID 59260246
1-butyl-3-pent-1-ynylbenzene
CID 145057791
(2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol
CID 57059061
(3-pent-1-ynylphenyl)methanol
CID 11159609
N-[(3-hexylphenyl)methyl]-7-phenylhept-6-ynamide
CID 156856938

Frequently Asked Questions

What is the IUPAC name of 3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid?
The IUPAC name of 3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid (CID 70447170) is 3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid.
What is the SMILES notation for 3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid?
The canonical SMILES for 3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid is CCCCCCCCCCCC#Cc1cccc(CC(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid?
The InChIKey is LDBMYHBSHLPXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-15-13-16-22(17-21)18-23(19-24(26)27)20-25(28)29/h13,15-17,23H,2-11,18-20H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid?
3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid has a molecular weight of 400.56 g/mol, XLogP of 6.07, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid is sourced from PubChem (CID 70447170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).