2-ethylhexyl 5-methoxy-2-prop-2-enoylpent-2-enoate

C17H28O4 — CID 56985367

IUPAC2-ethylhexyl 5-methoxy-2-prop-2-enoylpent-2-enoate
SMILESC=CC(=O)C(=CCCOC)C(=O)OCC(CC)CCCC
InChIInChI=1S/C17H28O4/c1-5-8-10-14(6-2)13-21-17(19)15(16(18)7-3)11-9-12-20-4/h7,11,14H,3,5-6,8-10,12-13H2,1-2,4H3
InChIKeyHCBPDOMKZDYVMV-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.46
Rot. Bonds12

About 2-ethylhexyl 5-methoxy-2-prop-2-enoylpent-2-enoate

2-ethylhexyl 5-methoxy-2-prop-2-enoylpent-2-enoate (PubChem CID 56985367) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-ethylhexyl 5-methoxy-2-prop-2-enoylpent-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl 5-methoxy-2-prop-2-enoylpent-2-enoate
PubChem CID56985367
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name2-ethylhexyl 5-methoxy-2-prop-2-enoylpent-2-enoate
SMILESC=CC(=O)C(=CCCOC)C(=O)OCC(CC)CCCC
InChIInChI=1S/C17H28O4/c1-5-8-10-14(6-2)13-21-17(19)15(16(18)7-3)11-9-12-20-4/h7,11,14H,3,5-6,8-10,12-13H2,1-2,4H3
InChIKeyHCBPDOMKZDYVMV-UHFFFAOYSA-N
XLogP3.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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CID 6371646
Lvhxgezubbpilw-jlhyyagusa-
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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 5-methoxy-2-prop-2-enoylpent-2-enoate?
The IUPAC name of 2-ethylhexyl 5-methoxy-2-prop-2-enoylpent-2-enoate (CID 56985367) is 2-ethylhexyl 5-methoxy-2-prop-2-enoylpent-2-enoate.
What is the SMILES notation for 2-ethylhexyl 5-methoxy-2-prop-2-enoylpent-2-enoate?
The canonical SMILES for 2-ethylhexyl 5-methoxy-2-prop-2-enoylpent-2-enoate is C=CC(=O)C(=CCCOC)C(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 5-methoxy-2-prop-2-enoylpent-2-enoate?
The InChIKey is HCBPDOMKZDYVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-5-8-10-14(6-2)13-21-17(19)15(16(18)7-3)11-9-12-20-4/h7,11,14H,3,5-6,8-10,12-13H2,1-2,4H3.
What are the key properties of 2-ethylhexyl 5-methoxy-2-prop-2-enoylpent-2-enoate?
2-ethylhexyl 5-methoxy-2-prop-2-enoylpent-2-enoate has a molecular weight of 296.41 g/mol, XLogP of 3.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 5-methoxy-2-prop-2-enoylpent-2-enoate is sourced from PubChem (CID 56985367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).