acenaphthylen-1-yl 2-ethylidenetetradecanoate

C28H36O2 — CID 175495349

IUPACacenaphthylen-1-yl 2-ethylidenetetradecanoate
SMILESCC=C(CCCCCCCCCCCC)C(=O)OC1=Cc2cccc3cccc1c23
InChIInChI=1S/C28H36O2/c1-3-5-6-7-8-9-10-11-12-13-16-22(4-2)28(29)30-26-21-24-19-14-17-23-18-15-20-25(26)27(23)24/h4,14-15,17-21H,3,5-13,16H2,1-2H3
InChIKeyYWAVNOJPLAMUSR-UHFFFAOYSA-N
MW404.59 g/mol
LogP8.45
Rot. Bonds13

About acenaphthylen-1-yl 2-ethylidenetetradecanoate

acenaphthylen-1-yl 2-ethylidenetetradecanoate (PubChem CID 175495349) has the molecular formula C28H36O2 and a molecular weight of 404.59 g/mol. Its IUPAC name is acenaphthylen-1-yl 2-ethylidenetetradecanoate.

Molecular Properties

Compound Nameacenaphthylen-1-yl 2-ethylidenetetradecanoate
PubChem CID175495349
Molecular FormulaC28H36O2
Molecular Weight404.59 g/mol
Exact Mass404.27
IUPAC Nameacenaphthylen-1-yl 2-ethylidenetetradecanoate
SMILESCC=C(CCCCCCCCCCCC)C(=O)OC1=Cc2cccc3cccc1c23
InChIInChI=1S/C28H36O2/c1-3-5-6-7-8-9-10-11-12-13-16-22(4-2)28(29)30-26-21-24-19-14-17-23-18-15-20-25(26)27(23)24/h4,14-15,17-21H,3,5-13,16H2,1-2H3
InChIKeyYWAVNOJPLAMUSR-UHFFFAOYSA-N
XLogP8.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of acenaphthylen-1-yl 2-ethylidenetetradecanoate?
The IUPAC name of acenaphthylen-1-yl 2-ethylidenetetradecanoate (CID 175495349) is acenaphthylen-1-yl 2-ethylidenetetradecanoate.
What is the SMILES notation for acenaphthylen-1-yl 2-ethylidenetetradecanoate?
The canonical SMILES for acenaphthylen-1-yl 2-ethylidenetetradecanoate is CC=C(CCCCCCCCCCCC)C(=O)OC1=Cc2cccc3cccc1c23.
What is the InChIKey of acenaphthylen-1-yl 2-ethylidenetetradecanoate?
The InChIKey is YWAVNOJPLAMUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O2/c1-3-5-6-7-8-9-10-11-12-13-16-22(4-2)28(29)30-26-21-24-19-14-17-23-18-15-20-25(26)27(23)24/h4,14-15,17-21H,3,5-13,16H2,1-2H3.
What are the key properties of acenaphthylen-1-yl 2-ethylidenetetradecanoate?
acenaphthylen-1-yl 2-ethylidenetetradecanoate has a molecular weight of 404.59 g/mol, XLogP of 8.45, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acenaphthylen-1-yl 2-ethylidenetetradecanoate is sourced from PubChem (CID 175495349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).