ethyl (Z)-3-ethenyl-2-propylundec-3-enoate

C18H32O2 — CID 24749783

IUPACethyl (Z)-3-ethenyl-2-propylundec-3-enoate
SMILESC=C/C(=C/CCCCCCC)C(CCC)C(=O)OCC
InChIInChI=1S/C18H32O2/c1-5-9-10-11-12-13-15-16(7-3)17(14-6-2)18(19)20-8-4/h7,15,17H,3,5-6,8-14H2,1-2,4H3/b16-15-
InChIKeyBUDUDYKVLGUSIK-NXVVXOECSA-N
MW280.45 g/mol
LogP5.44
Rot. Bonds12

About ethyl (Z)-3-ethenyl-2-propylundec-3-enoate

ethyl (Z)-3-ethenyl-2-propylundec-3-enoate (PubChem CID 24749783) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is ethyl (Z)-3-ethenyl-2-propylundec-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-ethenyl-2-propylundec-3-enoate
PubChem CID24749783
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Nameethyl (Z)-3-ethenyl-2-propylundec-3-enoate
SMILESC=C/C(=C/CCCCCCC)C(CCC)C(=O)OCC
InChIInChI=1S/C18H32O2/c1-5-9-10-11-12-13-15-16(7-3)17(14-6-2)18(19)20-8-4/h7,15,17H,3,5-6,8-14H2,1-2,4H3/b16-15-
InChIKeyBUDUDYKVLGUSIK-NXVVXOECSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-ethenyl-2-propylundec-3-enoate?
The IUPAC name of ethyl (Z)-3-ethenyl-2-propylundec-3-enoate (CID 24749783) is ethyl (Z)-3-ethenyl-2-propylundec-3-enoate.
What is the SMILES notation for ethyl (Z)-3-ethenyl-2-propylundec-3-enoate?
The canonical SMILES for ethyl (Z)-3-ethenyl-2-propylundec-3-enoate is C=C/C(=C/CCCCCCC)C(CCC)C(=O)OCC.
What is the InChIKey of ethyl (Z)-3-ethenyl-2-propylundec-3-enoate?
The InChIKey is BUDUDYKVLGUSIK-NXVVXOECSA-N. The full InChI is InChI=1S/C18H32O2/c1-5-9-10-11-12-13-15-16(7-3)17(14-6-2)18(19)20-8-4/h7,15,17H,3,5-6,8-14H2,1-2,4H3/b16-15-.
What are the key properties of ethyl (Z)-3-ethenyl-2-propylundec-3-enoate?
ethyl (Z)-3-ethenyl-2-propylundec-3-enoate has a molecular weight of 280.45 g/mol, XLogP of 5.44, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-ethenyl-2-propylundec-3-enoate is sourced from PubChem (CID 24749783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).