2-octa-1,3-dienoxyethyl 2-methylprop-2-enoate

C14H22O3 — CID 87315766

IUPAC2-octa-1,3-dienoxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC=CC=CCCCC
InChIInChI=1S/C14H22O3/c1-4-5-6-7-8-9-10-16-11-12-17-14(15)13(2)3/h7-10H,2,4-6,11-12H2,1,3H3
InChIKeyPMKWNXPFCJMVEE-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.38
Rot. Bonds9

About 2-octa-1,3-dienoxyethyl 2-methylprop-2-enoate

2-octa-1,3-dienoxyethyl 2-methylprop-2-enoate (PubChem CID 87315766) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-octa-1,3-dienoxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-octa-1,3-dienoxyethyl 2-methylprop-2-enoate
PubChem CID87315766
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-octa-1,3-dienoxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC=CC=CCCCC
InChIInChI=1S/C14H22O3/c1-4-5-6-7-8-9-10-16-11-12-17-14(15)13(2)3/h7-10H,2,4-6,11-12H2,1,3H3
InChIKeyPMKWNXPFCJMVEE-UHFFFAOYSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-octa-1,3-dienoxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-octa-1,3-dienoxyethyl 2-methylprop-2-enoate (CID 87315766) is 2-octa-1,3-dienoxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-octa-1,3-dienoxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-octa-1,3-dienoxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC=CC=CCCCC.
What is the InChIKey of 2-octa-1,3-dienoxyethyl 2-methylprop-2-enoate?
The InChIKey is PMKWNXPFCJMVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-5-6-7-8-9-10-16-11-12-17-14(15)13(2)3/h7-10H,2,4-6,11-12H2,1,3H3.
What are the key properties of 2-octa-1,3-dienoxyethyl 2-methylprop-2-enoate?
2-octa-1,3-dienoxyethyl 2-methylprop-2-enoate has a molecular weight of 238.33 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octa-1,3-dienoxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 87315766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).