6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate

C23H30O4 — CID 130432808

IUPAC6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate
SMILESCCC(C)(C)C(=O)OCCCCCCOC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H30O4/c1-4-23(2,3)22(25)27-16-10-6-5-9-15-26-21(24)20-14-13-18-11-7-8-12-19(18)17-20/h7-8,11-14,17H,4-6,9-10,15-16H2,1-3H3
InChIKeySDNCOEUXYGFCEO-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.54
Rot. Bonds10

About 6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate

6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate (PubChem CID 130432808) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate
PubChem CID130432808
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate
SMILESCCC(C)(C)C(=O)OCCCCCCOC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H30O4/c1-4-23(2,3)22(25)27-16-10-6-5-9-15-26-21(24)20-14-13-18-11-7-8-12-19(18)17-20/h7-8,11-14,17H,4-6,9-10,15-16H2,1-3H3
InChIKeySDNCOEUXYGFCEO-UHFFFAOYSA-N
XLogP5.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid
CID 58705002
10-(2,2-dimethylbutanoyloxy)decyl naphthalene-2-carboxylate;6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate;8-(2,2-dimethylbutanoyloxy)octyl naphthalene-1-carboxylate;6-(2-methylbutanoyloxy)hexyl naphthalene-2-carboxylate;10-(2-naphthalen-2-ylacetyl)oxydecyl 2,2-dimethylbutanoate;6-(2-naphthalen-1-ylacetyl)oxyhexyl 2-methylbutanoate
CID 160625415
5-aminopentyl anthracene-2-carboxylate
CID 71321351
6-anthracen-9-ylhexyl 2,2-dimethylbutanoate
CID 123366301
octyl 6-hydroxynaphthalene-2-carboxylate
CID 54286697
2-(tridecoxymethoxy)ethyl anthracene-2-carboxylate
CID 122413814
[7-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]-8-methylnonan-3-yl] naphthalene-2-carboxylate
CID 153429226
2-(2,2-dimethylbutanoyloxy)ethyl 3,4-dinitrobenzoate
CID 170685923
tridecyl 2,2-dimethylbutanoate
CID 59651442
2-propoxyethyl anthracene-2-carboxylate
CID 86199695
3-[4-[12-(2,2-dimethylbutanoyloxy)dodecoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 123559266
octyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate
CID 141401301

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate?
The IUPAC name of 6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate (CID 130432808) is 6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate.
What is the SMILES notation for 6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate?
The canonical SMILES for 6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate is CCC(C)(C)C(=O)OCCCCCCOC(=O)c1ccc2ccccc2c1.
What is the InChIKey of 6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate?
The InChIKey is SDNCOEUXYGFCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c1-4-23(2,3)22(25)27-16-10-6-5-9-15-26-21(24)20-14-13-18-11-7-8-12-19(18)17-20/h7-8,11-14,17H,4-6,9-10,15-16H2,1-3H3.
What are the key properties of 6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate?
6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate has a molecular weight of 370.49 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate is sourced from PubChem (CID 130432808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).