methyl (2E,3E)-5-cyclooctyl-2-ethylidene-3-formylhexa-3,5-dienoate

C18H26O3 — CID 171098240

IUPACmethyl (2E,3E)-5-cyclooctyl-2-ethylidene-3-formylhexa-3,5-dienoate
SMILESC=C(/C=C(C=O)\C(=C/C)C(=O)OC)C1CCCCCCC1
InChIInChI=1S/C18H26O3/c1-4-17(18(20)21-3)16(13-19)12-14(2)15-10-8-6-5-7-9-11-15/h4,12-13,15H,2,5-11H2,1,3H3/b16-12-,17-4+
InChIKeyNHFXOPGFMMNUBV-AEUOIKQXSA-N
MW290.40 g/mol
LogP4.15
Rot. Bonds5

About methyl (2E,3E)-5-cyclooctyl-2-ethylidene-3-formylhexa-3,5-dienoate

methyl (2E,3E)-5-cyclooctyl-2-ethylidene-3-formylhexa-3,5-dienoate (PubChem CID 171098240) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is methyl (2E,3E)-5-cyclooctyl-2-ethylidene-3-formylhexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (2E,3E)-5-cyclooctyl-2-ethylidene-3-formylhexa-3,5-dienoate
PubChem CID171098240
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Namemethyl (2E,3E)-5-cyclooctyl-2-ethylidene-3-formylhexa-3,5-dienoate
SMILESC=C(/C=C(C=O)\C(=C/C)C(=O)OC)C1CCCCCCC1
InChIInChI=1S/C18H26O3/c1-4-17(18(20)21-3)16(13-19)12-14(2)15-10-8-6-5-7-9-11-15/h4,12-13,15H,2,5-11H2,1,3H3/b16-12-,17-4+
InChIKeyNHFXOPGFMMNUBV-AEUOIKQXSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 methyl (2E,3E)-5-cyclooctyl-2-ethylidene-3-formylhexa-3,5-dienoate?
The IUPAC name of methyl (2E,3E)-5-cyclooctyl-2-ethylidene-3-formylhexa-3,5-dienoate (CID 171098240) is methyl (2E,3E)-5-cyclooctyl-2-ethylidene-3-formylhexa-3,5-dienoate.
What is the SMILES notation for methyl (2E,3E)-5-cyclooctyl-2-ethylidene-3-formylhexa-3,5-dienoate?
The canonical SMILES for methyl (2E,3E)-5-cyclooctyl-2-ethylidene-3-formylhexa-3,5-dienoate is C=C(/C=C(C=O)\C(=C/C)C(=O)OC)C1CCCCCCC1.
What is the InChIKey of methyl (2E,3E)-5-cyclooctyl-2-ethylidene-3-formylhexa-3,5-dienoate?
The InChIKey is NHFXOPGFMMNUBV-AEUOIKQXSA-N. The full InChI is InChI=1S/C18H26O3/c1-4-17(18(20)21-3)16(13-19)12-14(2)15-10-8-6-5-7-9-11-15/h4,12-13,15H,2,5-11H2,1,3H3/b16-12-,17-4+.
What are the key properties of methyl (2E,3E)-5-cyclooctyl-2-ethylidene-3-formylhexa-3,5-dienoate?
methyl (2E,3E)-5-cyclooctyl-2-ethylidene-3-formylhexa-3,5-dienoate has a molecular weight of 290.40 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3E)-5-cyclooctyl-2-ethylidene-3-formylhexa-3,5-dienoate is sourced from PubChem (CID 171098240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).