ethyl (2E,4E,6E,8E,10E,12R,13S)-12-hydroxy-4,6,10,13,15-pentamethylhexadeca-2,4,6,8,10-pentaenoate

C23H36O3 — CID 126704600

IUPACethyl (2E,4E,6E,8E,10E,12R,13S)-12-hydroxy-4,6,10,13,15-pentamethylhexadeca-2,4,6,8,10-pentaenoate
SMILESCCOC(=O)/C=C/C(C)=C/C(C)=C/C=C/C(C)=C/[C@H](O)[C@@H](C)CC(C)C
InChIInChI=1S/C23H36O3/c1-8-26-23(25)13-12-20(6)15-18(4)10-9-11-19(5)16-22(24)21(7)14-17(2)3/h9-13,15-17,21-22,24H,8,14H2,1-7H3/b11-9+,13-12+,18-10+,19-16+,20-15+/t21-,22-/m0/s1
InChIKeyDFTPHJUPBLDHFS-LLVXGMOBSA-N
MW360.54 g/mol
LogP5.54
Rot. Bonds10

About ethyl (2E,4E,6E,8E,10E,12R,13S)-12-hydroxy-4,6,10,13,15-pentamethylhexadeca-2,4,6,8,10-pentaenoate

ethyl (2E,4E,6E,8E,10E,12R,13S)-12-hydroxy-4,6,10,13,15-pentamethylhexadeca-2,4,6,8,10-pentaenoate (PubChem CID 126704600) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E,10E,12R,13S)-12-hydroxy-4,6,10,13,15-pentamethylhexadeca-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E,10E,12R,13S)-12-hydroxy-4,6,10,13,15-pentamethylhexadeca-2,4,6,8,10-pentaenoate
PubChem CID126704600
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Nameethyl (2E,4E,6E,8E,10E,12R,13S)-12-hydroxy-4,6,10,13,15-pentamethylhexadeca-2,4,6,8,10-pentaenoate
SMILESCCOC(=O)/C=C/C(C)=C/C(C)=C/C=C/C(C)=C/[C@H](O)[C@@H](C)CC(C)C
InChIInChI=1S/C23H36O3/c1-8-26-23(25)13-12-20(6)15-18(4)10-9-11-19(5)16-22(24)21(7)14-17(2)3/h9-13,15-17,21-22,24H,8,14H2,1-7H3/b11-9+,13-12+,18-10+,19-16+,20-15+/t21-,22-/m0/s1
InChIKeyDFTPHJUPBLDHFS-LLVXGMOBSA-N
XLogP5.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,10E,12R,13S)-12-hydroxy-4,6,10,13,15-pentamethylhexadeca-2,4,6,8,10-pentaenoate?
The IUPAC name of ethyl (2E,4E,6E,8E,10E,12R,13S)-12-hydroxy-4,6,10,13,15-pentamethylhexadeca-2,4,6,8,10-pentaenoate (CID 126704600) is ethyl (2E,4E,6E,8E,10E,12R,13S)-12-hydroxy-4,6,10,13,15-pentamethylhexadeca-2,4,6,8,10-pentaenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E,10E,12R,13S)-12-hydroxy-4,6,10,13,15-pentamethylhexadeca-2,4,6,8,10-pentaenoate?
The canonical SMILES for ethyl (2E,4E,6E,8E,10E,12R,13S)-12-hydroxy-4,6,10,13,15-pentamethylhexadeca-2,4,6,8,10-pentaenoate is CCOC(=O)/C=C/C(C)=C/C(C)=C/C=C/C(C)=C/[C@H](O)[C@@H](C)CC(C)C.
What is the InChIKey of ethyl (2E,4E,6E,8E,10E,12R,13S)-12-hydroxy-4,6,10,13,15-pentamethylhexadeca-2,4,6,8,10-pentaenoate?
The InChIKey is DFTPHJUPBLDHFS-LLVXGMOBSA-N. The full InChI is InChI=1S/C23H36O3/c1-8-26-23(25)13-12-20(6)15-18(4)10-9-11-19(5)16-22(24)21(7)14-17(2)3/h9-13,15-17,21-22,24H,8,14H2,1-7H3/b11-9+,13-12+,18-10+,19-16+,20-15+/t21-,22-/m0/s1.
What are the key properties of ethyl (2E,4E,6E,8E,10E,12R,13S)-12-hydroxy-4,6,10,13,15-pentamethylhexadeca-2,4,6,8,10-pentaenoate?
ethyl (2E,4E,6E,8E,10E,12R,13S)-12-hydroxy-4,6,10,13,15-pentamethylhexadeca-2,4,6,8,10-pentaenoate has a molecular weight of 360.54 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E,8E,10E,12R,13S)-12-hydroxy-4,6,10,13,15-pentamethylhexadeca-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 126704600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).