(Z)-12-(7-carboxyheptyl)-11-heptyl-10,13-dioctyldocos-9-enedioic acid

C53H100O6 — CID 90059052

IUPAC(Z)-12-(7-carboxyheptyl)-11-heptyl-10,13-dioctyldocos-9-enedioic acid
SMILESCCCCCCCC/C(=C/CCCCCCCC(=O)O)C(CCCCCCC)C(CCCCCCCC(=O)O)C(CCCCCCCC)CCCCCCCCC(=O)O
InChIInChI=1S/C53H100O6/c1-4-7-10-13-21-29-38-47(40-31-23-15-17-26-35-44-51(54)55)49(42-33-20-12-9-6-3)50(43-34-25-19-28-37-46-53(58)59)48(39-30-22-14-11-8-5-2)41-32-24-16-18-27-36-45-52(56)57/h40,48-50H,4-39,41-46H2,1-3H3,(H,54,55)(H,56,57)(H,58,59)/b47-40-
InChIKeyDRTIKFKQJUUGMC-FFSDBIEMSA-N
MW833.38 g/mol
LogP17.46
Rot. Bonds48

About (Z)-12-(7-carboxyheptyl)-11-heptyl-10,13-dioctyldocos-9-enedioic acid

(Z)-12-(7-carboxyheptyl)-11-heptyl-10,13-dioctyldocos-9-enedioic acid (PubChem CID 90059052) has the molecular formula C53H100O6 and a molecular weight of 833.38 g/mol. Its IUPAC name is (Z)-12-(7-carboxyheptyl)-11-heptyl-10,13-dioctyldocos-9-enedioic acid.

Molecular Properties

Compound Name(Z)-12-(7-carboxyheptyl)-11-heptyl-10,13-dioctyldocos-9-enedioic acid
PubChem CID90059052
Molecular FormulaC53H100O6
Molecular Weight833.38 g/mol
Exact Mass832.75
IUPAC Name(Z)-12-(7-carboxyheptyl)-11-heptyl-10,13-dioctyldocos-9-enedioic acid
SMILESCCCCCCCC/C(=C/CCCCCCCC(=O)O)C(CCCCCCC)C(CCCCCCCC(=O)O)C(CCCCCCCC)CCCCCCCCC(=O)O
InChIInChI=1S/C53H100O6/c1-4-7-10-13-21-29-38-47(40-31-23-15-17-26-35-44-51(54)55)49(42-33-20-12-9-6-3)50(43-34-25-19-28-37-46-53(58)59)48(39-30-22-14-11-8-5-2)41-32-24-16-18-27-36-45-52(56)57/h40,48-50H,4-39,41-46H2,1-3H3,(H,54,55)(H,56,57)(H,58,59)/b47-40-
InChIKeyDRTIKFKQJUUGMC-FFSDBIEMSA-N
XLogP17.46
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds48
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.38
LogP ≤ 517.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-12-(7-carboxyheptyl)-11-heptyl-10,13-dioctyldocos-9-enedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-11-(7-carboxyheptyl)-12-heptyl-22-hydroxy-10,13-dioctyl-22-oxodocos-13-enoate;2-(2-hydroxyethoxy)ethyl-dimethylazanium
CID 158700029
9-methyl-11-octan-2-yl-10-octylnonadecanedioic acid
CID 58224531
(9S,10R)-9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acid
CID 98118346
16-methylheptadecanoic acid;bis(octadecanoic acid)
CID 160563934
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
8-methylhexadecanoic acid
CID 5312298
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
7-methyloctanoic acid;nonanoic acid
CID 159973040
(11S)-11-methylhexadecanoic acid
CID 162980930
12-methylicosanoic acid
CID 15736271

Frequently Asked Questions

What is the IUPAC name of (Z)-12-(7-carboxyheptyl)-11-heptyl-10,13-dioctyldocos-9-enedioic acid?
The IUPAC name of (Z)-12-(7-carboxyheptyl)-11-heptyl-10,13-dioctyldocos-9-enedioic acid (CID 90059052) is (Z)-12-(7-carboxyheptyl)-11-heptyl-10,13-dioctyldocos-9-enedioic acid.
What is the SMILES notation for (Z)-12-(7-carboxyheptyl)-11-heptyl-10,13-dioctyldocos-9-enedioic acid?
The canonical SMILES for (Z)-12-(7-carboxyheptyl)-11-heptyl-10,13-dioctyldocos-9-enedioic acid is CCCCCCCC/C(=C/CCCCCCCC(=O)O)C(CCCCCCC)C(CCCCCCCC(=O)O)C(CCCCCCCC)CCCCCCCCC(=O)O.
What is the InChIKey of (Z)-12-(7-carboxyheptyl)-11-heptyl-10,13-dioctyldocos-9-enedioic acid?
The InChIKey is DRTIKFKQJUUGMC-FFSDBIEMSA-N. The full InChI is InChI=1S/C53H100O6/c1-4-7-10-13-21-29-38-47(40-31-23-15-17-26-35-44-51(54)55)49(42-33-20-12-9-6-3)50(43-34-25-19-28-37-46-53(58)59)48(39-30-22-14-11-8-5-2)41-32-24-16-18-27-36-45-52(56)57/h40,48-50H,4-39,41-46H2,1-3H3,(H,54,55)(H,56,57)(H,58,59)/b47-40-.
What are the key properties of (Z)-12-(7-carboxyheptyl)-11-heptyl-10,13-dioctyldocos-9-enedioic acid?
(Z)-12-(7-carboxyheptyl)-11-heptyl-10,13-dioctyldocos-9-enedioic acid has a molecular weight of 833.38 g/mol, XLogP of 17.46, 48 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-12-(7-carboxyheptyl)-11-heptyl-10,13-dioctyldocos-9-enedioic acid is sourced from PubChem (CID 90059052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).