2-ethylhexyl 4-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

C27H41NO4 — CID 175396872

IUPAC2-ethylhexyl 4-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC12CCC(C(=O)C1=O)C2(C)C.CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C17H27NO2.C10H14O2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4;1-9(2)6-4-5-10(9,3)8(12)7(6)11/h9-12,14H,5-8,13H2,1-4H3;6H,4-5H2,1-3H3
InChIKeyQONFVODRGCOZET-UHFFFAOYSA-N
MW443.63 g/mol
LogP5.71
Rot. Bonds8

About 2-ethylhexyl 4-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

2-ethylhexyl 4-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 175396872) has the molecular formula C27H41NO4 and a molecular weight of 443.63 g/mol. Its IUPAC name is 2-ethylhexyl 4-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name2-ethylhexyl 4-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID175396872
Molecular FormulaC27H41NO4
Molecular Weight443.63 g/mol
Exact Mass443.30
IUPAC Name2-ethylhexyl 4-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC12CCC(C(=O)C1=O)C2(C)C.CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C17H27NO2.C10H14O2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4;1-9(2)6-4-5-10(9,3)8(12)7(6)11/h9-12,14H,5-8,13H2,1-4H3;6H,4-5H2,1-3H3
InChIKeyQONFVODRGCOZET-UHFFFAOYSA-N
XLogP5.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methyl 4-(dimethylamino)benzoate
CID 101352153
2-aminobenzoic acid;2-ethylhexyl 4-(dimethylamino)benzoate
CID 67897666
2-ethylhexyl 4-fluorobenzoate
CID 579252
2-ethylhexyl 3-(dimethylamino)benzoate
CID 141093036
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
2-ethylhexyl 4-nitrobenzoate
CID 591313
2-ethylhexyl 4-(dimethylamino)-2-ethylbenzoate
CID 68919735
2-ethylhexyl 4-formylbenzoate
CID 138566584
4-ethyloctan-2-yl 4-(dimethylamino)benzoate
CID 91100903
2-ethylhexyl 3-chloro-4-(dimethylamino)benzoate
CID 162345195
benzoic acid;2-ethylhexyl benzoate
CID 90214866
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of 2-ethylhexyl 4-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (CID 175396872) is 2-ethylhexyl 4-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for 2-ethylhexyl 4-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for 2-ethylhexyl 4-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is CC12CCC(C(=O)C1=O)C2(C)C.CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of 2-ethylhexyl 4-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is QONFVODRGCOZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2.C10H14O2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4;1-9(2)6-4-5-10(9,3)8(12)7(6)11/h9-12,14H,5-8,13H2,1-4H3;6H,4-5H2,1-3H3.
What are the key properties of 2-ethylhexyl 4-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
2-ethylhexyl 4-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 443.63 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 175396872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).