ethyl (2E,4E,6E,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoate

C22H26O2 — CID 10710983

IUPACethyl (2E,4E,6E,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C1\CCCc2ccccc21
InChIInChI=1S/C22H26O2/c1-4-24-22(23)16-18(3)10-7-9-17(2)15-20-13-8-12-19-11-5-6-14-21(19)20/h5-7,9-11,14-16H,4,8,12-13H2,1-3H3/b10-7+,17-9+,18-16+,20-15+
InChIKeyMHDNROXISMPMDB-RPJLLJSMSA-N
MW322.45 g/mol
LogP5.42
Rot. Bonds5

About ethyl (2E,4E,6E,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoate

ethyl (2E,4E,6E,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoate (PubChem CID 10710983) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoate
PubChem CID10710983
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Nameethyl (2E,4E,6E,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C1\CCCc2ccccc21
InChIInChI=1S/C22H26O2/c1-4-24-22(23)16-18(3)10-7-9-17(2)15-20-13-8-12-19-11-5-6-14-21(19)20/h5-7,9-11,14-16H,4,8,12-13H2,1-3H3/b10-7+,17-9+,18-16+,20-15+
InChIKeyMHDNROXISMPMDB-RPJLLJSMSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 ethyl (2E,4E,6E,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6E,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoate (CID 10710983) is ethyl (2E,4E,6E,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6E,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoate is CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C1\CCCc2ccccc21.
What is the InChIKey of ethyl (2E,4E,6E,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoate?
The InChIKey is MHDNROXISMPMDB-RPJLLJSMSA-N. The full InChI is InChI=1S/C22H26O2/c1-4-24-22(23)16-18(3)10-7-9-17(2)15-20-13-8-12-19-11-5-6-14-21(19)20/h5-7,9-11,14-16H,4,8,12-13H2,1-3H3/b10-7+,17-9+,18-16+,20-15+.
What are the key properties of ethyl (2E,4E,6E,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoate?
ethyl (2E,4E,6E,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoate has a molecular weight of 322.45 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoate is sourced from PubChem (CID 10710983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).