2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid;2,2-diethylnonanedioic acid;2-(2-hexyldecyl)tetradecanoic acid

C61H116O13 — CID 87701868

IUPAC2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid;2,2-diethylnonanedioic acid;2-(2-hexyldecyl)tetradecanoic acid
SMILESCCC(CC)(CCCCCCC(=O)O)C(=O)O.CCCCCCCCCCCCC(CC(CCCCCC)CCCCCCCC)C(=O)O.CCCCOC(CC(=O)O)(C(=O)O)C(CCCC)(CCCC)C(=O)O
InChIInChI=1S/C30H60O2.C18H32O7.C13H24O4/c1-4-7-10-13-15-16-17-18-20-23-26-29(30(31)32)27-28(24-21-12-9-6-3)25-22-19-14-11-8-5-2;1-4-7-10-17(15(21)22,11-8-5-2)18(16(23)24,13-14(19)20)25-12-9-6-3;1-3-13(4-2,12(16)17)10-8-6-5-7-9-11(14)15/h28-29H,4-27H2,1-3H3,(H,31,32);4-13H2,1-3H3,(H,19,20)(H,21,22)(H,23,24);3-10H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQLBSQTPPLKKMGT-UHFFFAOYSA-N
MW1057.59 g/mol
LogP17.58
Rot. Bonds51

About 2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid;2,2-diethylnonanedioic acid;2-(2-hexyldecyl)tetradecanoic acid

2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid;2,2-diethylnonanedioic acid;2-(2-hexyldecyl)tetradecanoic acid (PubChem CID 87701868) has the molecular formula C61H116O13 and a molecular weight of 1057.59 g/mol. Its IUPAC name is 2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid;2,2-diethylnonanedioic acid;2-(2-hexyldecyl)tetradecanoic acid.

Molecular Properties

Compound Name2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid;2,2-diethylnonanedioic acid;2-(2-hexyldecyl)tetradecanoic acid
PubChem CID87701868
Molecular FormulaC61H116O13
Molecular Weight1057.59 g/mol
Exact Mass1056.84
IUPAC Name2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid;2,2-diethylnonanedioic acid;2-(2-hexyldecyl)tetradecanoic acid
SMILESCCC(CC)(CCCCCCC(=O)O)C(=O)O.CCCCCCCCCCCCC(CC(CCCCCC)CCCCCCCC)C(=O)O.CCCCOC(CC(=O)O)(C(=O)O)C(CCCC)(CCCC)C(=O)O
InChIInChI=1S/C30H60O2.C18H32O7.C13H24O4/c1-4-7-10-13-15-16-17-18-20-23-26-29(30(31)32)27-28(24-21-12-9-6-3)25-22-19-14-11-8-5-2;1-4-7-10-17(15(21)22,11-8-5-2)18(16(23)24,13-14(19)20)25-12-9-6-3;1-3-13(4-2,12(16)17)10-8-6-5-7-9-11(14)15/h28-29H,4-27H2,1-3H3,(H,31,32);4-13H2,1-3H3,(H,19,20)(H,21,22)(H,23,24);3-10H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQLBSQTPPLKKMGT-UHFFFAOYSA-N
XLogP17.58
TPSA233.03 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds51
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.59
LogP ≤ 517.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 54562440
2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid;2-(2-ethylhexyl)hexadecanoic acid
CID 87251526
2,2-diethylhexanoic acid;7,7-dimethyloctanoic acid
CID 174289519
2-decyl-4-hexyldodecanoic acid
CID 23195131
2-butyl-4-hexyldodecanoic acid
CID 154499879
4-butyl-2-octyldecanoic acid
CID 87603205
2-(2-butyloctyl)pentadecanoic acid
CID 24947833
12-hexyl-2-(2-octyldodecyl)-13-oxotriacontanoic acid
CID 87788902
2-(3-acetyloxycarbonylpentan-3-yl)-2-ethoxybutanedioic acid;2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid
CID 87355375
2-octyltetradecanedioic acid
CID 21327661
2-tetradecyloctadecanedioic acid
CID 57131280
2-octyltridecanedioic acid
CID 4026101

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid;2,2-diethylnonanedioic acid;2-(2-hexyldecyl)tetradecanoic acid?
The IUPAC name of 2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid;2,2-diethylnonanedioic acid;2-(2-hexyldecyl)tetradecanoic acid (CID 87701868) is 2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid;2,2-diethylnonanedioic acid;2-(2-hexyldecyl)tetradecanoic acid.
What is the SMILES notation for 2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid;2,2-diethylnonanedioic acid;2-(2-hexyldecyl)tetradecanoic acid?
The canonical SMILES for 2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid;2,2-diethylnonanedioic acid;2-(2-hexyldecyl)tetradecanoic acid is CCC(CC)(CCCCCCC(=O)O)C(=O)O.CCCCCCCCCCCCC(CC(CCCCCC)CCCCCCCC)C(=O)O.CCCCOC(CC(=O)O)(C(=O)O)C(CCCC)(CCCC)C(=O)O.
What is the InChIKey of 2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid;2,2-diethylnonanedioic acid;2-(2-hexyldecyl)tetradecanoic acid?
The InChIKey is QLBSQTPPLKKMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O2.C18H32O7.C13H24O4/c1-4-7-10-13-15-16-17-18-20-23-26-29(30(31)32)27-28(24-21-12-9-6-3)25-22-19-14-11-8-5-2;1-4-7-10-17(15(21)22,11-8-5-2)18(16(23)24,13-14(19)20)25-12-9-6-3;1-3-13(4-2,12(16)17)10-8-6-5-7-9-11(14)15/h28-29H,4-27H2,1-3H3,(H,31,32);4-13H2,1-3H3,(H,19,20)(H,21,22)(H,23,24);3-10H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid;2,2-diethylnonanedioic acid;2-(2-hexyldecyl)tetradecanoic acid?
2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid;2,2-diethylnonanedioic acid;2-(2-hexyldecyl)tetradecanoic acid has a molecular weight of 1057.59 g/mol, XLogP of 17.58, 51 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid;2,2-diethylnonanedioic acid;2-(2-hexyldecyl)tetradecanoic acid is sourced from PubChem (CID 87701868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).