octyl undec-10-enoate

C19H36O2 — CID 534598

IUPACoctyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C19H36O2/c1-3-5-7-9-11-12-13-15-17-19(20)21-18-16-14-10-8-6-4-2/h3H,1,4-18H2,2H3
InChIKeyPKLGTKSKHJFCIX-UHFFFAOYSA-N
MW296.49 g/mol
LogP6.20
Rot. Bonds16

About octyl undec-10-enoate

octyl undec-10-enoate (PubChem CID 534598) has the molecular formula C19H36O2 and a molecular weight of 296.49 g/mol. Its IUPAC name is octyl undec-10-enoate.

Molecular Properties

Compound Nameoctyl undec-10-enoate
PubChem CID534598
Molecular FormulaC19H36O2
Molecular Weight296.49 g/mol
Exact Mass296.27
IUPAC Nameoctyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C19H36O2/c1-3-5-7-9-11-12-13-15-17-19(20)21-18-16-14-10-8-6-4-2/h3H,1,4-18H2,2H3
InChIKeyPKLGTKSKHJFCIX-UHFFFAOYSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.49
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 octyl undec-10-enoate?
The IUPAC name of octyl undec-10-enoate (CID 534598) is octyl undec-10-enoate.
What is the SMILES notation for octyl undec-10-enoate?
The canonical SMILES for octyl undec-10-enoate is C=CCCCCCCCCC(=O)OCCCCCCCC.
What is the InChIKey of octyl undec-10-enoate?
The InChIKey is PKLGTKSKHJFCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-3-5-7-9-11-12-13-15-17-19(20)21-18-16-14-10-8-6-4-2/h3H,1,4-18H2,2H3.
What are the key properties of octyl undec-10-enoate?
octyl undec-10-enoate has a molecular weight of 296.49 g/mol, XLogP of 6.20, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl undec-10-enoate is sourced from PubChem (CID 534598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).