ethane;3-propylocta-5,7-dienyl 2-methylprop-2-enoate

C19H36O2 — CID 143349938

IUPACethane;3-propylocta-5,7-dienyl 2-methylprop-2-enoate
SMILESC=CC=CCC(CCC)CCOC(=O)C(=C)C.CC.CC
InChIInChI=1S/C15H24O2.2C2H6/c1-5-7-8-10-14(9-6-2)11-12-17-15(16)13(3)4;2*1-2/h5,7-8,14H,1,3,6,9-12H2,2,4H3;2*1-2H3
InChIKeyPPIVZKRDXBLMFX-UHFFFAOYSA-N
MW296.50 g/mol
LogP6.10
Rot. Bonds9

About ethane;3-propylocta-5,7-dienyl 2-methylprop-2-enoate

ethane;3-propylocta-5,7-dienyl 2-methylprop-2-enoate (PubChem CID 143349938) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is ethane;3-propylocta-5,7-dienyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameethane;3-propylocta-5,7-dienyl 2-methylprop-2-enoate
PubChem CID143349938
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Nameethane;3-propylocta-5,7-dienyl 2-methylprop-2-enoate
SMILESC=CC=CCC(CCC)CCOC(=O)C(=C)C.CC.CC
InChIInChI=1S/C15H24O2.2C2H6/c1-5-7-8-10-14(9-6-2)11-12-17-15(16)13(3)4;2*1-2/h5,7-8,14H,1,3,6,9-12H2,2,4H3;2*1-2H3
InChIKeyPPIVZKRDXBLMFX-UHFFFAOYSA-N
XLogP6.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-propylocta-5,7-dienyl 2-methylprop-2-enoate?
The IUPAC name of ethane;3-propylocta-5,7-dienyl 2-methylprop-2-enoate (CID 143349938) is ethane;3-propylocta-5,7-dienyl 2-methylprop-2-enoate.
What is the SMILES notation for ethane;3-propylocta-5,7-dienyl 2-methylprop-2-enoate?
The canonical SMILES for ethane;3-propylocta-5,7-dienyl 2-methylprop-2-enoate is C=CC=CCC(CCC)CCOC(=O)C(=C)C.CC.CC.
What is the InChIKey of ethane;3-propylocta-5,7-dienyl 2-methylprop-2-enoate?
The InChIKey is PPIVZKRDXBLMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2.2C2H6/c1-5-7-8-10-14(9-6-2)11-12-17-15(16)13(3)4;2*1-2/h5,7-8,14H,1,3,6,9-12H2,2,4H3;2*1-2H3.
What are the key properties of ethane;3-propylocta-5,7-dienyl 2-methylprop-2-enoate?
ethane;3-propylocta-5,7-dienyl 2-methylprop-2-enoate has a molecular weight of 296.50 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-propylocta-5,7-dienyl 2-methylprop-2-enoate is sourced from PubChem (CID 143349938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).