2-dodecoxybenzoic acid;nickel

C19H30NiO3 — CID 87443191

IUPAC2-dodecoxybenzoic acid;nickel
SMILESCCCCCCCCCCCCOc1ccccc1C(=O)O.[Ni]
InChIInChI=1S/C19H30O3.Ni/c1-2-3-4-5-6-7-8-9-10-13-16-22-18-15-12-11-14-17(18)19(20)21;/h11-12,14-15H,2-10,13,16H2,1H3,(H,20,21);
InChIKeyVJHDDSQNXSZDGR-UHFFFAOYSA-N
MW365.14 g/mol
LogP5.68
Rot. Bonds13

About 2-dodecoxybenzoic acid;nickel

2-dodecoxybenzoic acid;nickel (PubChem CID 87443191) has the molecular formula C19H30NiO3 and a molecular weight of 365.14 g/mol. Its IUPAC name is 2-dodecoxybenzoic acid;nickel.

Molecular Properties

Compound Name2-dodecoxybenzoic acid;nickel
PubChem CID87443191
Molecular FormulaC19H30NiO3
Molecular Weight365.14 g/mol
Exact Mass364.15
IUPAC Name2-dodecoxybenzoic acid;nickel
SMILESCCCCCCCCCCCCOc1ccccc1C(=O)O.[Ni]
InChIInChI=1S/C19H30O3.Ni/c1-2-3-4-5-6-7-8-9-10-13-16-22-18-15-12-11-14-17(18)19(20)21;/h11-12,14-15H,2-10,13,16H2,1H3,(H,20,21);
InChIKeyVJHDDSQNXSZDGR-UHFFFAOYSA-N
XLogP5.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.14
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-dodecoxybenzoic acid;nickel 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

2-nonoxybenzoic acid;zinc
CID 70396181
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-(3-pentoxypropoxy)benzoic acid
CID 63074508
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-(12-hexylsulfanyldodecoxy)benzoic acid
CID 139706112
2-(2-pentoxybenzoyl)oxybenzoic acid
CID 54855144
2-(2-heptoxyphenyl)benzoic acid
CID 70433575
2-(3-hydroxyhexadecoxy)benzoic acid
CID 139706137
3-hexoxy-2-methylbenzoic acid
CID 82826739
2-hydroxy-3-triacontoxybenzoic acid
CID 70421879
2-phenyl-3-tridecoxybenzoic acid
CID 70434237

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxybenzoic acid;nickel?
The IUPAC name of 2-dodecoxybenzoic acid;nickel (CID 87443191) is 2-dodecoxybenzoic acid;nickel.
What is the SMILES notation for 2-dodecoxybenzoic acid;nickel?
The canonical SMILES for 2-dodecoxybenzoic acid;nickel is CCCCCCCCCCCCOc1ccccc1C(=O)O.[Ni].
What is the InChIKey of 2-dodecoxybenzoic acid;nickel?
The InChIKey is VJHDDSQNXSZDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3.Ni/c1-2-3-4-5-6-7-8-9-10-13-16-22-18-15-12-11-14-17(18)19(20)21;/h11-12,14-15H,2-10,13,16H2,1H3,(H,20,21);.
What are the key properties of 2-dodecoxybenzoic acid;nickel?
2-dodecoxybenzoic acid;nickel has a molecular weight of 365.14 g/mol, XLogP of 5.68, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxybenzoic acid;nickel is sourced from PubChem (CID 87443191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).