ethyl (2E,4E,6Z,10E)-7-formyl-3,11,15-trimethylhexadeca-2,4,6,10,14-pentaenoate

C22H32O3 — CID 139678003

IUPACethyl (2E,4E,6Z,10E)-7-formyl-3,11,15-trimethylhexadeca-2,4,6,10,14-pentaenoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(\C=O)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H32O3/c1-6-25-22(24)16-20(5)13-9-15-21(17-23)14-8-12-19(4)11-7-10-18(2)3/h9-10,12-13,15-17H,6-8,11,14H2,1-5H3/b13-9+,19-12+,20-16+,21-15-
InChIKeyAHANBEJHWYGXAL-SBWXUHDCSA-N
MW344.50 g/mol
LogP5.65
Rot. Bonds11

About ethyl (2E,4E,6Z,10E)-7-formyl-3,11,15-trimethylhexadeca-2,4,6,10,14-pentaenoate

ethyl (2E,4E,6Z,10E)-7-formyl-3,11,15-trimethylhexadeca-2,4,6,10,14-pentaenoate (PubChem CID 139678003) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is ethyl (2E,4E,6Z,10E)-7-formyl-3,11,15-trimethylhexadeca-2,4,6,10,14-pentaenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6Z,10E)-7-formyl-3,11,15-trimethylhexadeca-2,4,6,10,14-pentaenoate
PubChem CID139678003
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Nameethyl (2E,4E,6Z,10E)-7-formyl-3,11,15-trimethylhexadeca-2,4,6,10,14-pentaenoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(\C=O)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H32O3/c1-6-25-22(24)16-20(5)13-9-15-21(17-23)14-8-12-19(4)11-7-10-18(2)3/h9-10,12-13,15-17H,6-8,11,14H2,1-5H3/b13-9+,19-12+,20-16+,21-15-
InChIKeyAHANBEJHWYGXAL-SBWXUHDCSA-N
XLogP5.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

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CID 15491080
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CID 101938024
CID 101938024
CID 131751234
CID 131751234
CID 11750010
CID 11750010
CID 11094816
CID 11094816
CID 102353211
CID 102353211
CID 164614495
CID 164614495
CID 164615639
CID 164615639
CID 164621714
CID 164621714

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6Z,10E)-7-formyl-3,11,15-trimethylhexadeca-2,4,6,10,14-pentaenoate?
The IUPAC name of ethyl (2E,4E,6Z,10E)-7-formyl-3,11,15-trimethylhexadeca-2,4,6,10,14-pentaenoate (CID 139678003) is ethyl (2E,4E,6Z,10E)-7-formyl-3,11,15-trimethylhexadeca-2,4,6,10,14-pentaenoate.
What is the SMILES notation for ethyl (2E,4E,6Z,10E)-7-formyl-3,11,15-trimethylhexadeca-2,4,6,10,14-pentaenoate?
The canonical SMILES for ethyl (2E,4E,6Z,10E)-7-formyl-3,11,15-trimethylhexadeca-2,4,6,10,14-pentaenoate is CCOC(=O)/C=C(C)/C=C/C=C(\C=O)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of ethyl (2E,4E,6Z,10E)-7-formyl-3,11,15-trimethylhexadeca-2,4,6,10,14-pentaenoate?
The InChIKey is AHANBEJHWYGXAL-SBWXUHDCSA-N. The full InChI is InChI=1S/C22H32O3/c1-6-25-22(24)16-20(5)13-9-15-21(17-23)14-8-12-19(4)11-7-10-18(2)3/h9-10,12-13,15-17H,6-8,11,14H2,1-5H3/b13-9+,19-12+,20-16+,21-15-.
What are the key properties of ethyl (2E,4E,6Z,10E)-7-formyl-3,11,15-trimethylhexadeca-2,4,6,10,14-pentaenoate?
ethyl (2E,4E,6Z,10E)-7-formyl-3,11,15-trimethylhexadeca-2,4,6,10,14-pentaenoate has a molecular weight of 344.50 g/mol, XLogP of 5.65, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6Z,10E)-7-formyl-3,11,15-trimethylhexadeca-2,4,6,10,14-pentaenoate is sourced from PubChem (CID 139678003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).