5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid

C31H58O4 — CID 134765091

IUPAC5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
SMILESCCCCCC/C=C\CCCCCCCCC(=O)OC(CCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C31H58O4/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-28-31(34)35-29(26-24-27-30(32)33)25-22-20-18-10-8-6-4-2/h12-13,29H,3-11,14-28H2,1-2H3,(H,32,33)/b13-12-
InChIKeyRTGCRYWKTDZPAX-SEYXRHQNSA-N
MW494.80 g/mol
LogP9.94
Rot. Bonds27

About 5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid

5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid (PubChem CID 134765091) has the molecular formula C31H58O4 and a molecular weight of 494.80 g/mol. Its IUPAC name is 5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid.

Molecular Properties

Compound Name5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
PubChem CID134765091
Molecular FormulaC31H58O4
Molecular Weight494.80 g/mol
Exact Mass494.43
IUPAC Name5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
SMILESCCCCCC/C=C\CCCCCCCCC(=O)OC(CCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C31H58O4/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-28-31(34)35-29(26-24-27-30(32)33)25-22-20-18-10-8-6-4-2/h12-13,29H,3-11,14-28H2,1-2H3,(H,32,33)/b13-12-
InChIKeyRTGCRYWKTDZPAX-SEYXRHQNSA-N
XLogP9.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 59.94
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

5-[(Z)-tetracos-15-enoyl]oxyhexadecanoic acid
CID 134760830
5-[(Z)-docos-13-enoyl]oxyheptadecanoic acid
CID 134774327
5-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134750787
(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)-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

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid?
The IUPAC name of 5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid (CID 134765091) is 5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid.
What is the SMILES notation for 5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid?
The canonical SMILES for 5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid is CCCCCC/C=C\CCCCCCCCC(=O)OC(CCCCCCCCC)CCCC(=O)O.
What is the InChIKey of 5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid?
The InChIKey is RTGCRYWKTDZPAX-SEYXRHQNSA-N. The full InChI is InChI=1S/C31H58O4/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-28-31(34)35-29(26-24-27-30(32)33)25-22-20-18-10-8-6-4-2/h12-13,29H,3-11,14-28H2,1-2H3,(H,32,33)/b13-12-.
What are the key properties of 5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid?
5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid has a molecular weight of 494.80 g/mol, XLogP of 9.94, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid is sourced from PubChem (CID 134765091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).