bis(2-methylpropyl) 2-ethyl-3,3-bis(2-methylpropyl)-2-tetradecylbutanedioate;2-methyl-2-propan-2-ylbutanedioic acid

C44H84O8 — CID 175571671

IUPACbis(2-methylpropyl) 2-ethyl-3,3-bis(2-methylpropyl)-2-tetradecylbutanedioate;2-methyl-2-propan-2-ylbutanedioic acid
SMILESCC(C)C(C)(CC(=O)O)C(=O)O.CCCCCCCCCCCCCCC(CC)(C(=O)OCC(C)C)C(CC(C)C)(CC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C36H70O4.C8H14O4/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-35(12-2,33(37)39-27-31(7)8)36(25-29(3)4,26-30(5)6)34(38)40-28-32(9)10;1-5(2)8(3,7(11)12)4-6(9)10/h29-32H,11-28H2,1-10H3;5H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyXHVYGKTURFHSOQ-UHFFFAOYSA-N
MW741.15 g/mol
LogP12.16
Rot. Bonds29

About bis(2-methylpropyl) 2-ethyl-3,3-bis(2-methylpropyl)-2-tetradecylbutanedioate;2-methyl-2-propan-2-ylbutanedioic acid

bis(2-methylpropyl) 2-ethyl-3,3-bis(2-methylpropyl)-2-tetradecylbutanedioate;2-methyl-2-propan-2-ylbutanedioic acid (PubChem CID 175571671) has the molecular formula C44H84O8 and a molecular weight of 741.15 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-ethyl-3,3-bis(2-methylpropyl)-2-tetradecylbutanedioate;2-methyl-2-propan-2-ylbutanedioic acid.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-ethyl-3,3-bis(2-methylpropyl)-2-tetradecylbutanedioate;2-methyl-2-propan-2-ylbutanedioic acid
PubChem CID175571671
Molecular FormulaC44H84O8
Molecular Weight741.15 g/mol
Exact Mass740.62
IUPAC Namebis(2-methylpropyl) 2-ethyl-3,3-bis(2-methylpropyl)-2-tetradecylbutanedioate;2-methyl-2-propan-2-ylbutanedioic acid
SMILESCC(C)C(C)(CC(=O)O)C(=O)O.CCCCCCCCCCCCCCC(CC)(C(=O)OCC(C)C)C(CC(C)C)(CC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C36H70O4.C8H14O4/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-35(12-2,33(37)39-27-31(7)8)36(25-29(3)4,26-30(5)6)34(38)40-28-32(9)10;1-5(2)8(3,7(11)12)4-6(9)10/h29-32H,11-28H2,1-10H3;5H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyXHVYGKTURFHSOQ-UHFFFAOYSA-N
XLogP12.16
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.15
LogP ≤ 512.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methylpropyl) 2-butyl-2,3-diethyl-3-propan-2-ylbutanedioate
CID 175261720
2-methylpropyl 2,2-dimethylheptanoate
CID 58096950
3-butoxycarbonyl-3,4-dimethylpentanoic acid
CID 126712682
bis(2-methylpropyl) 2-hexyl-2-(3-methylbutyl)propanedioate
CID 141386018
3-ethyl-3-(2-methylpropoxycarbonyl)pentanoic acid
CID 87559414
5-methyl-3-(2-methylpropoxycarbonyl)-3-(2-methylpropyl)hexanoic acid
CID 89052204
1-O-(2-methylpropyl) 3-O-nonyl 2,2-dimethylpropanedioate
CID 91714570
2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid
CID 88541344
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid
CID 87241383
2,3-diethyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 89048903
2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid
CID 54562440

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-ethyl-3,3-bis(2-methylpropyl)-2-tetradecylbutanedioate;2-methyl-2-propan-2-ylbutanedioic acid?
The IUPAC name of bis(2-methylpropyl) 2-ethyl-3,3-bis(2-methylpropyl)-2-tetradecylbutanedioate;2-methyl-2-propan-2-ylbutanedioic acid (CID 175571671) is bis(2-methylpropyl) 2-ethyl-3,3-bis(2-methylpropyl)-2-tetradecylbutanedioate;2-methyl-2-propan-2-ylbutanedioic acid.
What is the SMILES notation for bis(2-methylpropyl) 2-ethyl-3,3-bis(2-methylpropyl)-2-tetradecylbutanedioate;2-methyl-2-propan-2-ylbutanedioic acid?
The canonical SMILES for bis(2-methylpropyl) 2-ethyl-3,3-bis(2-methylpropyl)-2-tetradecylbutanedioate;2-methyl-2-propan-2-ylbutanedioic acid is CC(C)C(C)(CC(=O)O)C(=O)O.CCCCCCCCCCCCCCC(CC)(C(=O)OCC(C)C)C(CC(C)C)(CC(C)C)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-ethyl-3,3-bis(2-methylpropyl)-2-tetradecylbutanedioate;2-methyl-2-propan-2-ylbutanedioic acid?
The InChIKey is XHVYGKTURFHSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O4.C8H14O4/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-35(12-2,33(37)39-27-31(7)8)36(25-29(3)4,26-30(5)6)34(38)40-28-32(9)10;1-5(2)8(3,7(11)12)4-6(9)10/h29-32H,11-28H2,1-10H3;5H,4H2,1-3H3,(H,9,10)(H,11,12).
What are the key properties of bis(2-methylpropyl) 2-ethyl-3,3-bis(2-methylpropyl)-2-tetradecylbutanedioate;2-methyl-2-propan-2-ylbutanedioic acid?
bis(2-methylpropyl) 2-ethyl-3,3-bis(2-methylpropyl)-2-tetradecylbutanedioate;2-methyl-2-propan-2-ylbutanedioic acid has a molecular weight of 741.15 g/mol, XLogP of 12.16, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-ethyl-3,3-bis(2-methylpropyl)-2-tetradecylbutanedioate;2-methyl-2-propan-2-ylbutanedioic acid is sourced from PubChem (CID 175571671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).