2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate

C29H58O4 — CID 90910622

IUPAC2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate
SMILESCCCCC(CC)COC(=O)C(C)(C)CC.CCCCCCC(CC)OC(=O)C(C)(C)CC
InChIInChI=1S/C15H30O2.C14H28O2/c1-6-9-10-11-12-13(7-2)17-14(16)15(4,5)8-3;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3/h13H,6-12H2,1-5H3;12H,6-11H2,1-5H3
InChIKeyFZWNYAIPUHIVBO-UHFFFAOYSA-N
MW470.78 g/mol
LogP8.90
Rot. Bonds17

About 2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate

2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate (PubChem CID 90910622) has the molecular formula C29H58O4 and a molecular weight of 470.78 g/mol. Its IUPAC name is 2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate
PubChem CID90910622
Molecular FormulaC29H58O4
Molecular Weight470.78 g/mol
Exact Mass470.43
IUPAC Name2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate
SMILESCCCCC(CC)COC(=O)C(C)(C)CC.CCCCCCC(CC)OC(=O)C(C)(C)CC
InChIInChI=1S/C15H30O2.C14H28O2/c1-6-9-10-11-12-13(7-2)17-14(16)15(4,5)8-3;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3/h13H,6-12H2,1-5H3;12H,6-11H2,1-5H3
InChIKeyFZWNYAIPUHIVBO-UHFFFAOYSA-N
XLogP8.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.78
LogP ≤ 58.90
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

3,5-diethylheptan-4-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate;undecan-6-yl 2,2-dimethylbutanoate
CID 123761727
2-ethylhexyl 2,2,4,4-tetramethylpentanoate
CID 88906717
2-ethylhexyl 2-amino-2-methylbutanoate
CID 79799240
1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate
CID 91714525
2-ethylhexyl 3-hexylundecanoate
CID 23148711
pentadecan-3-yl 2,2,2-trifluoroacetate
CID 534406
2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-5-yl 2,2-dimethylbutanoate
CID 123270925
bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
CID 169321403
2-ethylhexyl (Z)-2-ethyl-2-methylpent-3-enoate
CID 88901213
5-O-[(3R)-nonan-3-yl] 1-O-[(2R)-2-propylhexyl] pentanedioate
CID 3085849
1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 158125303
2-ethyltridecyl propanoate
CID 172787512

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate?
The IUPAC name of 2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate (CID 90910622) is 2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate?
The canonical SMILES for 2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate is CCCCC(CC)COC(=O)C(C)(C)CC.CCCCCCC(CC)OC(=O)C(C)(C)CC.
What is the InChIKey of 2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate?
The InChIKey is FZWNYAIPUHIVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2.C14H28O2/c1-6-9-10-11-12-13(7-2)17-14(16)15(4,5)8-3;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3/h13H,6-12H2,1-5H3;12H,6-11H2,1-5H3.
What are the key properties of 2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate?
2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate has a molecular weight of 470.78 g/mol, XLogP of 8.90, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 90910622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).