2-ethylhexyl 4,7-dibutyl-4,7-diethyl-1,10-dioxo-2,9-dioxadispiro[4.0.46.45]tetradecane-12-carboxylate

C33H56O6 — CID 59030152

IUPAC2-ethylhexyl 4,7-dibutyl-4,7-diethyl-1,10-dioxo-2,9-dioxadispiro[4.0.46.45]tetradecane-12-carboxylate
SMILESCCCCC(CC)COC(=O)C1CCC2(C(=O)OCC2(CC)CCCC)C2(C1)C(=O)OCC2(CC)CCCC
InChIInChI=1S/C33H56O6/c1-7-13-16-25(10-4)22-37-27(34)26-17-20-32(28(35)38-23-30(32,11-5)18-14-8-2)33(21-26)29(36)39-24-31(33,12-6)19-15-9-3/h25-26H,7-24H2,1-6H3
InChIKeyMSKMZOWPJQJVAB-UHFFFAOYSA-N
MW548.81 g/mol
LogP7.81
Rot. Bonds15

About 2-ethylhexyl 4,7-dibutyl-4,7-diethyl-1,10-dioxo-2,9-dioxadispiro[4.0.46.45]tetradecane-12-carboxylate

2-ethylhexyl 4,7-dibutyl-4,7-diethyl-1,10-dioxo-2,9-dioxadispiro[4.0.46.45]tetradecane-12-carboxylate (PubChem CID 59030152) has the molecular formula C33H56O6 and a molecular weight of 548.81 g/mol. Its IUPAC name is 2-ethylhexyl 4,7-dibutyl-4,7-diethyl-1,10-dioxo-2,9-dioxadispiro[4.0.46.45]tetradecane-12-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 4,7-dibutyl-4,7-diethyl-1,10-dioxo-2,9-dioxadispiro[4.0.46.45]tetradecane-12-carboxylate
PubChem CID59030152
Molecular FormulaC33H56O6
Molecular Weight548.81 g/mol
Exact Mass548.41
IUPAC Name2-ethylhexyl 4,7-dibutyl-4,7-diethyl-1,10-dioxo-2,9-dioxadispiro[4.0.46.45]tetradecane-12-carboxylate
SMILESCCCCC(CC)COC(=O)C1CCC2(C(=O)OCC2(CC)CCCC)C2(C1)C(=O)OCC2(CC)CCCC
InChIInChI=1S/C33H56O6/c1-7-13-16-25(10-4)22-37-27(34)26-17-20-32(28(35)38-23-30(32,11-5)18-14-8-2)33(21-26)29(36)39-24-31(33,12-6)19-15-9-3/h25-26H,7-24H2,1-6H3
InChIKeyMSKMZOWPJQJVAB-UHFFFAOYSA-N
XLogP7.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-ethylhexyl 4,7-dibutyl-4,7-diethyl-1,10-dioxo-2,9-dioxadispiro[4.0.46.45]tetradecane-12-carboxylate with MolForge

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Related Compounds

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CID 143295957
1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate
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tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate
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2-ethylhexyl 2-methylpiperidine-4-carboxylate
CID 106743792
2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate
CID 54759486
2-ethylhexyl 2-(4-butyl-4-ethyl-2-oxooxolan-3-yl)prop-2-enoate
CID 22095726
1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate
CID 155455065
trans-bis(2-ethylhexyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 175056802
4-O-(2-ethylhexyl) 1-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate
CID 174499423
2-ethylhexyl 4-[(R)-2-ethylhexoxy(hydroxy)methyl]cyclohexane-1-carboxylate
CID 138600539
1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate
CID 66984438

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4,7-dibutyl-4,7-diethyl-1,10-dioxo-2,9-dioxadispiro[4.0.46.45]tetradecane-12-carboxylate?
The IUPAC name of 2-ethylhexyl 4,7-dibutyl-4,7-diethyl-1,10-dioxo-2,9-dioxadispiro[4.0.46.45]tetradecane-12-carboxylate (CID 59030152) is 2-ethylhexyl 4,7-dibutyl-4,7-diethyl-1,10-dioxo-2,9-dioxadispiro[4.0.46.45]tetradecane-12-carboxylate.
What is the SMILES notation for 2-ethylhexyl 4,7-dibutyl-4,7-diethyl-1,10-dioxo-2,9-dioxadispiro[4.0.46.45]tetradecane-12-carboxylate?
The canonical SMILES for 2-ethylhexyl 4,7-dibutyl-4,7-diethyl-1,10-dioxo-2,9-dioxadispiro[4.0.46.45]tetradecane-12-carboxylate is CCCCC(CC)COC(=O)C1CCC2(C(=O)OCC2(CC)CCCC)C2(C1)C(=O)OCC2(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 4,7-dibutyl-4,7-diethyl-1,10-dioxo-2,9-dioxadispiro[4.0.46.45]tetradecane-12-carboxylate?
The InChIKey is MSKMZOWPJQJVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56O6/c1-7-13-16-25(10-4)22-37-27(34)26-17-20-32(28(35)38-23-30(32,11-5)18-14-8-2)33(21-26)29(36)39-24-31(33,12-6)19-15-9-3/h25-26H,7-24H2,1-6H3.
What are the key properties of 2-ethylhexyl 4,7-dibutyl-4,7-diethyl-1,10-dioxo-2,9-dioxadispiro[4.0.46.45]tetradecane-12-carboxylate?
2-ethylhexyl 4,7-dibutyl-4,7-diethyl-1,10-dioxo-2,9-dioxadispiro[4.0.46.45]tetradecane-12-carboxylate has a molecular weight of 548.81 g/mol, XLogP of 7.81, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4,7-dibutyl-4,7-diethyl-1,10-dioxo-2,9-dioxadispiro[4.0.46.45]tetradecane-12-carboxylate is sourced from PubChem (CID 59030152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).