14-O-[2-(cyclohexanecarbonyloxy)tridec-2-enoyl] 1-O-dodecanoyl tetradecanedioate

C46H80O8 — CID 173173938

IUPAC14-O-[2-(cyclohexanecarbonyloxy)tridec-2-enoyl] 1-O-dodecanoyl tetradecanedioate
SMILESCCCCCCCCCCC=C(OC(=O)C1CCCCC1)C(=O)OC(=O)CCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C46H80O8/c1-3-5-7-9-11-15-19-23-30-36-41(52-45(50)40-34-28-27-29-35-40)46(51)54-44(49)39-33-26-22-18-14-13-17-21-25-32-38-43(48)53-42(47)37-31-24-20-16-12-10-8-6-4-2/h36,40H,3-35,37-39H2,1-2H3
InChIKeyNEPNGPRKMPDTHZ-UHFFFAOYSA-N
MW761.14 g/mol
LogP13.27
Rot. Bonds35

About 14-O-[2-(cyclohexanecarbonyloxy)tridec-2-enoyl] 1-O-dodecanoyl tetradecanedioate

14-O-[2-(cyclohexanecarbonyloxy)tridec-2-enoyl] 1-O-dodecanoyl tetradecanedioate (PubChem CID 173173938) has the molecular formula C46H80O8 and a molecular weight of 761.14 g/mol. Its IUPAC name is 14-O-[2-(cyclohexanecarbonyloxy)tridec-2-enoyl] 1-O-dodecanoyl tetradecanedioate.

Molecular Properties

Compound Name14-O-[2-(cyclohexanecarbonyloxy)tridec-2-enoyl] 1-O-dodecanoyl tetradecanedioate
PubChem CID173173938
Molecular FormulaC46H80O8
Molecular Weight761.14 g/mol
Exact Mass760.59
IUPAC Name14-O-[2-(cyclohexanecarbonyloxy)tridec-2-enoyl] 1-O-dodecanoyl tetradecanedioate
SMILESCCCCCCCCCCC=C(OC(=O)C1CCCCC1)C(=O)OC(=O)CCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C46H80O8/c1-3-5-7-9-11-15-19-23-30-36-41(52-45(50)40-34-28-27-29-35-40)46(51)54-44(49)39-33-26-22-18-14-13-17-21-25-32-38-43(48)53-42(47)37-31-24-20-16-12-10-8-6-4-2/h36,40H,3-35,37-39H2,1-2H3
InChIKeyNEPNGPRKMPDTHZ-UHFFFAOYSA-N
XLogP13.27
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.14
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-O-[2-(cyclohexanecarbonyloxy)tridec-2-enoyl] 1-O-dodecanoyl tetradecanedioate?
The IUPAC name of 14-O-[2-(cyclohexanecarbonyloxy)tridec-2-enoyl] 1-O-dodecanoyl tetradecanedioate (CID 173173938) is 14-O-[2-(cyclohexanecarbonyloxy)tridec-2-enoyl] 1-O-dodecanoyl tetradecanedioate.
What is the SMILES notation for 14-O-[2-(cyclohexanecarbonyloxy)tridec-2-enoyl] 1-O-dodecanoyl tetradecanedioate?
The canonical SMILES for 14-O-[2-(cyclohexanecarbonyloxy)tridec-2-enoyl] 1-O-dodecanoyl tetradecanedioate is CCCCCCCCCCC=C(OC(=O)C1CCCCC1)C(=O)OC(=O)CCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC.
What is the InChIKey of 14-O-[2-(cyclohexanecarbonyloxy)tridec-2-enoyl] 1-O-dodecanoyl tetradecanedioate?
The InChIKey is NEPNGPRKMPDTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H80O8/c1-3-5-7-9-11-15-19-23-30-36-41(52-45(50)40-34-28-27-29-35-40)46(51)54-44(49)39-33-26-22-18-14-13-17-21-25-32-38-43(48)53-42(47)37-31-24-20-16-12-10-8-6-4-2/h36,40H,3-35,37-39H2,1-2H3.
What are the key properties of 14-O-[2-(cyclohexanecarbonyloxy)tridec-2-enoyl] 1-O-dodecanoyl tetradecanedioate?
14-O-[2-(cyclohexanecarbonyloxy)tridec-2-enoyl] 1-O-dodecanoyl tetradecanedioate has a molecular weight of 761.14 g/mol, XLogP of 13.27, 35 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-O-[2-(cyclohexanecarbonyloxy)tridec-2-enoyl] 1-O-dodecanoyl tetradecanedioate is sourced from PubChem (CID 173173938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).