(Z)-2,16-dimethyl-2,16-diphenylheptadec-8-enedioic acid

C31H42O4 — CID 137383362

IUPAC(Z)-2,16-dimethyl-2,16-diphenylheptadec-8-enedioic acid
SMILESCC(CCCCCC/C=C\CCCCCC(C)(C1=CC=CC=C1)C(=O)O)(C2=CC=CC=C2)C(=O)O
InChIInChI=1S/C31H42O4/c1-30(28(32)33,26-20-14-12-15-21-26)24-18-10-8-6-4-3-5-7-9-11-19-25-31(2,29(34)35)27-22-16-13-17-23-27/h3-4,12-17,20-23H,5-11,18-19,24-25H2,1-2H3,(H,32,33)(H,34,35)/b4-3-
InChIKeyQLQUEGTUJXMCLW-ARJAWSKDSA-N
MW478.70 g/mol
LogP9.10
Rot. Bonds17

About (Z)-2,16-dimethyl-2,16-diphenylheptadec-8-enedioic acid

(Z)-2,16-dimethyl-2,16-diphenylheptadec-8-enedioic acid (PubChem CID 137383362) has the molecular formula C31H42O4 and a molecular weight of 478.70 g/mol. Its IUPAC name is (Z)-2,16-dimethyl-2,16-diphenylheptadec-8-enedioic acid.

Molecular Properties

Compound Name(Z)-2,16-dimethyl-2,16-diphenylheptadec-8-enedioic acid
PubChem CID137383362
Molecular FormulaC31H42O4
Molecular Weight478.70 g/mol
Exact Mass478.31
IUPAC Name(Z)-2,16-dimethyl-2,16-diphenylheptadec-8-enedioic acid
SMILESCC(CCCCCC/C=C\CCCCCC(C)(C1=CC=CC=C1)C(=O)O)(C2=CC=CC=C2)C(=O)O
InChIInChI=1S/C31H42O4/c1-30(28(32)33,26-20-14-12-15-21-26)24-18-10-8-6-4-3-5-7-9-11-19-25-31(2,29(34)35)27-22-16-13-17-23-27/h3-4,12-17,20-23H,5-11,18-19,24-25H2,1-2H3,(H,32,33)(H,34,35)/b4-3-
InChIKeyQLQUEGTUJXMCLW-ARJAWSKDSA-N
XLogP9.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity644

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.70
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2,16-dimethyl-2,16-diphenylheptadec-8-enedioic acid?
The IUPAC name of (Z)-2,16-dimethyl-2,16-diphenylheptadec-8-enedioic acid (CID 137383362) is (Z)-2,16-dimethyl-2,16-diphenylheptadec-8-enedioic acid.
What is the SMILES notation for (Z)-2,16-dimethyl-2,16-diphenylheptadec-8-enedioic acid?
The canonical SMILES for (Z)-2,16-dimethyl-2,16-diphenylheptadec-8-enedioic acid is CC(CCCCCC/C=C\CCCCCC(C)(C1=CC=CC=C1)C(=O)O)(C2=CC=CC=C2)C(=O)O.
What is the InChIKey of (Z)-2,16-dimethyl-2,16-diphenylheptadec-8-enedioic acid?
The InChIKey is QLQUEGTUJXMCLW-ARJAWSKDSA-N. The full InChI is InChI=1S/C31H42O4/c1-30(28(32)33,26-20-14-12-15-21-26)24-18-10-8-6-4-3-5-7-9-11-19-25-31(2,29(34)35)27-22-16-13-17-23-27/h3-4,12-17,20-23H,5-11,18-19,24-25H2,1-2H3,(H,32,33)(H,34,35)/b4-3-.
What are the key properties of (Z)-2,16-dimethyl-2,16-diphenylheptadec-8-enedioic acid?
(Z)-2,16-dimethyl-2,16-diphenylheptadec-8-enedioic acid has a molecular weight of 478.70 g/mol, XLogP of 9.10, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,16-dimethyl-2,16-diphenylheptadec-8-enedioic acid is sourced from PubChem (CID 137383362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).