7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid

C30H56O4 — CID 138142268

IUPAC7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid
SMILESCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCC(=O)O
InChIInChI=1S/C30H56O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-23-27-30(33)34-28(24-20-8-6-4-2)25-21-19-22-26-29(31)32/h12-13,28H,3-11,14-27H2,1-2H3,(H,31,32)/b13-12-
InChIKeyDDXNREVDSBZYJG-SEYXRHQNSA-N
MW480.77 g/mol
LogP9.55
Rot. Bonds26

About 7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid

7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid (PubChem CID 138142268) has the molecular formula C30H56O4 and a molecular weight of 480.77 g/mol. Its IUPAC name is 7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid.

Molecular Properties

Compound Name7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid
PubChem CID138142268
Molecular FormulaC30H56O4
Molecular Weight480.77 g/mol
Exact Mass480.42
IUPAC Name7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid
SMILESCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCC(=O)O
InChIInChI=1S/C30H56O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-23-27-30(33)34-28(24-20-8-6-4-2)25-21-19-22-26-29(31)32/h12-13,28H,3-11,14-27H2,1-2H3,(H,31,32)/b13-12-
InChIKeyDDXNREVDSBZYJG-SEYXRHQNSA-N
XLogP9.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-9-heptadecanoyloxyhexacos-15-enoic acid
CID 138158627
6-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134730265
14-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134726345
12-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134743453
9-[(Z)-octadec-9-enoyl]oxydocosanoic acid
CID 134764498
9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134731283
13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid
CID 134749410
12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid
CID 134770292
17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134759185
10-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134732553
6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid
CID 134743447
(Z)-9-octadecanoyloxyhexacos-15-enoic acid
CID 138116530

Frequently Asked Questions

What is the IUPAC name of 7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid?
The IUPAC name of 7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid (CID 138142268) is 7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid.
What is the SMILES notation for 7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid?
The canonical SMILES for 7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid is CCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCC(=O)O.
What is the InChIKey of 7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid?
The InChIKey is DDXNREVDSBZYJG-SEYXRHQNSA-N. The full InChI is InChI=1S/C30H56O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-23-27-30(33)34-28(24-20-8-6-4-2)25-21-19-22-26-29(31)32/h12-13,28H,3-11,14-27H2,1-2H3,(H,31,32)/b13-12-.
What are the key properties of 7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid?
7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid has a molecular weight of 480.77 g/mol, XLogP of 9.55, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid is sourced from PubChem (CID 138142268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).