methyl (2E)-octadeca-2,17-dienoate

C19H34O2 — CID 11781391

IUPACmethyl (2E)-octadeca-2,17-dienoate
SMILESC=CCCCCCCCCCCCCC/C=C/C(=O)OC
InChIInChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3,17-18H,1,4-16H2,2H3/b18-17+
InChIKeyYMLYYBLJPJUNAI-ISLYRVAYSA-N
MW294.48 g/mol
LogP5.97
Rot. Bonds15

About methyl (2E)-octadeca-2,17-dienoate

methyl (2E)-octadeca-2,17-dienoate (PubChem CID 11781391) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is methyl (2E)-octadeca-2,17-dienoate.

Molecular Properties

Compound Namemethyl (2E)-octadeca-2,17-dienoate
PubChem CID11781391
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Namemethyl (2E)-octadeca-2,17-dienoate
SMILESC=CCCCCCCCCCCCCC/C=C/C(=O)OC
InChIInChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3,17-18H,1,4-16H2,2H3/b18-17+
InChIKeyYMLYYBLJPJUNAI-ISLYRVAYSA-N
XLogP5.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.97
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'}

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Related Compounds

methyl (2E,5E)-undeca-2,5,10-trienoate
CID 5362640
ethyl (2Z)-deca-2,9-dienoate
CID 141142906
dimethyl undec-2-enedioate
CID 71341268
methyl (2E)-8-methylidenedeca-2,9-dienoate
CID 23727495
methyl (2E,8E)-undeca-2,8-dienoate
CID 102118335
methyl (E)-hept-2-enoate
CID 5368087
methyl 8-oxonon-2-enoate
CID 587965
carbon monoxide;iron;methyl (E)-octadec-2-enoate
CID 11080605
methyl (Z)-6-chlorohex-2-enoate
CID 12741273
dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate
CID 15695640
dimethyl octadec-9-enedioate;methyl dec-9-enoate
CID 159471002
(Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate
CID 157382791

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-octadeca-2,17-dienoate?
The IUPAC name of methyl (2E)-octadeca-2,17-dienoate (CID 11781391) is methyl (2E)-octadeca-2,17-dienoate.
What is the SMILES notation for methyl (2E)-octadeca-2,17-dienoate?
The canonical SMILES for methyl (2E)-octadeca-2,17-dienoate is C=CCCCCCCCCCCCCC/C=C/C(=O)OC.
What is the InChIKey of methyl (2E)-octadeca-2,17-dienoate?
The InChIKey is YMLYYBLJPJUNAI-ISLYRVAYSA-N. The full InChI is InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3,17-18H,1,4-16H2,2H3/b18-17+.
What are the key properties of methyl (2E)-octadeca-2,17-dienoate?
methyl (2E)-octadeca-2,17-dienoate has a molecular weight of 294.48 g/mol, XLogP of 5.97, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-octadeca-2,17-dienoate is sourced from PubChem (CID 11781391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).