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

C63H126O8 — CID 123761727

IUPAC3,5-diethylheptan-4-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate;undecan-6-yl 2,2-dimethylbutanoate
SMILESCCC(CC)C(OC(=O)C(C)(C)CC)C(CC)CC.CCCCC(CC)COC(=O)C(C)(C)CC.CCCCCC(CCCCC)OC(=O)C(C)(C)CC.CCCCCCC(CC)OC(=O)C(C)(C)CC
InChIInChI=1S/2C17H34O2.C15H30O2.C14H28O2/c1-8-13(9-2)15(14(10-3)11-4)19-16(18)17(6,7)12-5;1-6-9-11-13-15(14-12-10-7-2)19-16(18)17(4,5)8-3;1-6-9-10-11-12-13(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/h13-15H,8-12H2,1-7H3;15H,6-14H2,1-5H3;13H,6-12H2,1-5H3;12H,6-11H2,1-5H3
InChIKeyPSGVHYFFRBXKCW-UHFFFAOYSA-N
MW1011.69 g/mol
LogP19.60
Rot. Bonds37

About 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

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 (PubChem CID 123761727) has the molecular formula C63H126O8 and a molecular weight of 1011.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,5-diethylheptan-4-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate;undecan-6-yl 2,2-dimethylbutanoate
PubChem CID123761727
Molecular FormulaC63H126O8
Molecular Weight1011.69 g/mol
Exact Mass1010.95
IUPAC Name3,5-diethylheptan-4-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate;undecan-6-yl 2,2-dimethylbutanoate
SMILESCCC(CC)C(OC(=O)C(C)(C)CC)C(CC)CC.CCCCC(CC)COC(=O)C(C)(C)CC.CCCCCC(CCCCC)OC(=O)C(C)(C)CC.CCCCCCC(CC)OC(=O)C(C)(C)CC
InChIInChI=1S/2C17H34O2.C15H30O2.C14H28O2/c1-8-13(9-2)15(14(10-3)11-4)19-16(18)17(6,7)12-5;1-6-9-11-13-15(14-12-10-7-2)19-16(18)17(4,5)8-3;1-6-9-10-11-12-13(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/h13-15H,8-12H2,1-7H3;15H,6-14H2,1-5H3;13H,6-12H2,1-5H3;12H,6-11H2,1-5H3
InChIKeyPSGVHYFFRBXKCW-UHFFFAOYSA-N
XLogP19.60
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.69
LogP ≤ 519.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate
CID 90910622
2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-5-yl 2,2-dimethylbutanoate
CID 123270925
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 (Z)-2-ethyl-2-methylpent-3-enoate
CID 88901213
2-ethylhexyl 3-hexylundecanoate
CID 23148711
pentadecan-3-yl 2,2,2-trifluoroacetate
CID 534406
1-O-(2-ethylhexyl) 4-O-heptan-3-yl 2-methylsulfonylbutanedioate
CID 88965503
bis(2-heptylnonyl) 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
CID 169321403
5-O-[(3R)-nonan-3-yl] 1-O-[(2R)-2-propylhexyl] pentanedioate
CID 3085849
bis(2-heptylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321460

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)C(OC(=O)C(C)(C)CC)C(CC)CC.CCCCC(CC)COC(=O)C(C)(C)CC.CCCCCC(CCCCC)OC(=O)C(C)(C)CC.CCCCCCC(CC)OC(=O)C(C)(C)CC.
What is the InChIKey of 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?
The InChIKey is PSGVHYFFRBXKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H34O2.C15H30O2.C14H28O2/c1-8-13(9-2)15(14(10-3)11-4)19-16(18)17(6,7)12-5;1-6-9-11-13-15(14-12-10-7-2)19-16(18)17(4,5)8-3;1-6-9-10-11-12-13(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/h13-15H,8-12H2,1-7H3;15H,6-14H2,1-5H3;13H,6-12H2,1-5H3;12H,6-11H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 1011.69 g/mol, XLogP of 19.60, 37 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123761727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).