methyl (2E)-2-[(E)-prop-1-enyl]trideca-2,12-dienoate

C17H28O2 — CID 134979438

IUPACmethyl (2E)-2-[(E)-prop-1-enyl]trideca-2,12-dienoate
SMILESC=CCCCCCCCC/C=C(\C=C\C)C(=O)OC
InChIInChI=1S/C17H28O2/c1-4-6-7-8-9-10-11-12-13-15-16(14-5-2)17(18)19-3/h4-5,14-15H,1,6-13H2,2-3H3/b14-5+,16-15+
InChIKeyZVIPVTDTXCYALZ-QDDAQEHTSA-N
MW264.41 g/mol
LogP4.97
Rot. Bonds11

About methyl (2E)-2-[(E)-prop-1-enyl]trideca-2,12-dienoate

methyl (2E)-2-[(E)-prop-1-enyl]trideca-2,12-dienoate (PubChem CID 134979438) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is methyl (2E)-2-[(E)-prop-1-enyl]trideca-2,12-dienoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(E)-prop-1-enyl]trideca-2,12-dienoate
PubChem CID134979438
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Namemethyl (2E)-2-[(E)-prop-1-enyl]trideca-2,12-dienoate
SMILESC=CCCCCCCCC/C=C(\C=C\C)C(=O)OC
InChIInChI=1S/C17H28O2/c1-4-6-7-8-9-10-11-12-13-15-16(14-5-2)17(18)19-3/h4-5,14-15H,1,6-13H2,2-3H3/b14-5+,16-15+
InChIKeyZVIPVTDTXCYALZ-QDDAQEHTSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.97
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-oxoundec-10-enoate
CID 163362437
methyl 2-prop-1-enylpenta-2,4-dienoate
CID 123933985
methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate
CID 14352588
methyl 2-prop-1-enyltrideca-2,4-dienoate
CID 175883901
methyl (Z,2E)-2-[(methylideneamino)methylidene]pent-3-enoate
CID 175637730
2-prop-1-enylundec-2-enoic acid
CID 142785547
methyl (2E)-octadeca-2,17-dienoate
CID 11781391
methyl 2-diazoundec-10-enoate
CID 85085698
methyl (2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate
CID 143172272
methyl 2-methylhepta-2,6-dienoate
CID 54478570
dimethyl octadec-9-enedioate;methyl dec-9-enoate
CID 159471002
methyl 2-methyl-4-pent-4-enoxybut-2-enoate
CID 79114847

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(E)-prop-1-enyl]trideca-2,12-dienoate?
The IUPAC name of methyl (2E)-2-[(E)-prop-1-enyl]trideca-2,12-dienoate (CID 134979438) is methyl (2E)-2-[(E)-prop-1-enyl]trideca-2,12-dienoate.
What is the SMILES notation for methyl (2E)-2-[(E)-prop-1-enyl]trideca-2,12-dienoate?
The canonical SMILES for methyl (2E)-2-[(E)-prop-1-enyl]trideca-2,12-dienoate is C=CCCCCCCCC/C=C(\C=C\C)C(=O)OC.
What is the InChIKey of methyl (2E)-2-[(E)-prop-1-enyl]trideca-2,12-dienoate?
The InChIKey is ZVIPVTDTXCYALZ-QDDAQEHTSA-N. The full InChI is InChI=1S/C17H28O2/c1-4-6-7-8-9-10-11-12-13-15-16(14-5-2)17(18)19-3/h4-5,14-15H,1,6-13H2,2-3H3/b14-5+,16-15+.
What are the key properties of methyl (2E)-2-[(E)-prop-1-enyl]trideca-2,12-dienoate?
methyl (2E)-2-[(E)-prop-1-enyl]trideca-2,12-dienoate has a molecular weight of 264.41 g/mol, XLogP of 4.97, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(E)-prop-1-enyl]trideca-2,12-dienoate is sourced from PubChem (CID 134979438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).