2-(3-acetyloxycarbonylpentan-3-yl)-2-ethoxybutanedioic acid;2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid

C32H54O15 — CID 87355375

IUPAC2-(3-acetyloxycarbonylpentan-3-yl)-2-ethoxybutanedioic acid;2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid
SMILESCCCCOC(CC(=O)O)(C(=O)O)C(CCCC)(CCCC)C(=O)O.CCOC(CC(=O)O)(C(=O)O)C(CC)(CC)C(=O)OC(C)=O
InChIInChI=1S/C18H32O7.C14H22O8/c1-4-7-10-17(15(21)22,11-8-5-2)18(16(23)24,13-14(19)20)25-12-9-6-3;1-5-13(6-2,12(20)22-9(4)15)14(11(18)19,21-7-3)8-10(16)17/h4-13H2,1-3H3,(H,19,20)(H,21,22)(H,23,24);5-8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyZDPAXJBLWAMHPC-UHFFFAOYSA-N
MW678.77 g/mol
LogP4.77
Rot. Bonds24

About 2-(3-acetyloxycarbonylpentan-3-yl)-2-ethoxybutanedioic acid;2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid

2-(3-acetyloxycarbonylpentan-3-yl)-2-ethoxybutanedioic acid;2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid (PubChem CID 87355375) has the molecular formula C32H54O15 and a molecular weight of 678.77 g/mol. Its IUPAC name is 2-(3-acetyloxycarbonylpentan-3-yl)-2-ethoxybutanedioic acid;2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-(3-acetyloxycarbonylpentan-3-yl)-2-ethoxybutanedioic acid;2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid
PubChem CID87355375
Molecular FormulaC32H54O15
Molecular Weight678.77 g/mol
Exact Mass678.35
IUPAC Name2-(3-acetyloxycarbonylpentan-3-yl)-2-ethoxybutanedioic acid;2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid
SMILESCCCCOC(CC(=O)O)(C(=O)O)C(CCCC)(CCCC)C(=O)O.CCOC(CC(=O)O)(C(=O)O)C(CC)(CC)C(=O)OC(C)=O
InChIInChI=1S/C18H32O7.C14H22O8/c1-4-7-10-17(15(21)22,11-8-5-2)18(16(23)24,13-14(19)20)25-12-9-6-3;1-5-13(6-2,12(20)22-9(4)15)14(11(18)19,21-7-3)8-10(16)17/h4-13H2,1-3H3,(H,19,20)(H,21,22)(H,23,24);5-8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyZDPAXJBLWAMHPC-UHFFFAOYSA-N
XLogP4.77
TPSA248.33 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.77
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid
CID 54562440
2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid
CID 18458326
4-acetyl-2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid
CID 54205180
2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid;2,2-diethylnonanedioic acid;2-(2-hexyldecyl)tetradecanoic acid
CID 87701868
2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid;2-(2-ethylhexyl)hexadecanoic acid
CID 87251526
azane;2-ethoxy-3-hydroxypentane-1,2,3-tricarboxylic acid
CID 174435504
ethyl 2-butoxy-2-ethyl-3-oxobutanoate
CID 174929475
4-acetyl-2-nonoxy-3-nonyldodecane-1,2,3-tricarboxylic acid
CID 89400426
3-butoxycarbonyl-3-hydroxyheptanoic acid
CID 89400300
2-acetyloxy-2-(3-acetyloxycarbonyl-2,4-dioxopentan-3-yl)butanedioic acid
CID 87704431
3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid
CID 22395602
3-butoxy-3-ethylpentanamide
CID 146302491

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyloxycarbonylpentan-3-yl)-2-ethoxybutanedioic acid;2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-(3-acetyloxycarbonylpentan-3-yl)-2-ethoxybutanedioic acid;2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid (CID 87355375) is 2-(3-acetyloxycarbonylpentan-3-yl)-2-ethoxybutanedioic acid;2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-(3-acetyloxycarbonylpentan-3-yl)-2-ethoxybutanedioic acid;2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-(3-acetyloxycarbonylpentan-3-yl)-2-ethoxybutanedioic acid;2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid is CCCCOC(CC(=O)O)(C(=O)O)C(CCCC)(CCCC)C(=O)O.CCOC(CC(=O)O)(C(=O)O)C(CC)(CC)C(=O)OC(C)=O.
What is the InChIKey of 2-(3-acetyloxycarbonylpentan-3-yl)-2-ethoxybutanedioic acid;2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid?
The InChIKey is ZDPAXJBLWAMHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O7.C14H22O8/c1-4-7-10-17(15(21)22,11-8-5-2)18(16(23)24,13-14(19)20)25-12-9-6-3;1-5-13(6-2,12(20)22-9(4)15)14(11(18)19,21-7-3)8-10(16)17/h4-13H2,1-3H3,(H,19,20)(H,21,22)(H,23,24);5-8H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-(3-acetyloxycarbonylpentan-3-yl)-2-ethoxybutanedioic acid;2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid?
2-(3-acetyloxycarbonylpentan-3-yl)-2-ethoxybutanedioic acid;2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid has a molecular weight of 678.77 g/mol, XLogP of 4.77, 24 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyloxycarbonylpentan-3-yl)-2-ethoxybutanedioic acid;2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87355375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).