(2E,6E,10E,14E,18E)-20-ethoxy-2,6,10,14,18-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoic acid

C27H42O4 — CID 15069766

IUPAC(2E,6E,10E,14E,18E)-20-ethoxy-2,6,10,14,18-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoic acid
SMILESCCOC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O
InChIInChI=1S/C27H42O4/c1-7-31-26(28)20-24(5)18-10-16-22(3)14-8-12-21(2)13-9-15-23(4)17-11-19-25(6)27(29)30/h12,15-16,19-20H,7-11,13-14,17-18H2,1-6H3,(H,29,30)/b21-12+,22-16+,23-15+,24-20+,25-19+
InChIKeyCUVDVAFPZJCFFH-KHPDBZFESA-N
MW430.63 g/mol
LogP7.49
Rot. Bonds15

About (2E,6E,10E,14E,18E)-20-ethoxy-2,6,10,14,18-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoic acid

(2E,6E,10E,14E,18E)-20-ethoxy-2,6,10,14,18-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoic acid (PubChem CID 15069766) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is (2E,6E,10E,14E,18E)-20-ethoxy-2,6,10,14,18-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoic acid.

Molecular Properties

Compound Name(2E,6E,10E,14E,18E)-20-ethoxy-2,6,10,14,18-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoic acid
PubChem CID15069766
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Name(2E,6E,10E,14E,18E)-20-ethoxy-2,6,10,14,18-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoic acid
SMILESCCOC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O
InChIInChI=1S/C27H42O4/c1-7-31-26(28)20-24(5)18-10-16-22(3)14-8-12-21(2)13-9-15-23(4)17-11-19-25(6)27(29)30/h12,15-16,19-20H,7-11,13-14,17-18H2,1-6H3,(H,29,30)/b21-12+,22-16+,23-15+,24-20+,25-19+
InChIKeyCUVDVAFPZJCFFH-KHPDBZFESA-N
XLogP7.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E,14E,18E)-20-ethoxy-2,6,10,14,18-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoic acid?
The IUPAC name of (2E,6E,10E,14E,18E)-20-ethoxy-2,6,10,14,18-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoic acid (CID 15069766) is (2E,6E,10E,14E,18E)-20-ethoxy-2,6,10,14,18-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoic acid.
What is the SMILES notation for (2E,6E,10E,14E,18E)-20-ethoxy-2,6,10,14,18-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoic acid?
The canonical SMILES for (2E,6E,10E,14E,18E)-20-ethoxy-2,6,10,14,18-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoic acid is CCOC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O.
What is the InChIKey of (2E,6E,10E,14E,18E)-20-ethoxy-2,6,10,14,18-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoic acid?
The InChIKey is CUVDVAFPZJCFFH-KHPDBZFESA-N. The full InChI is InChI=1S/C27H42O4/c1-7-31-26(28)20-24(5)18-10-16-22(3)14-8-12-21(2)13-9-15-23(4)17-11-19-25(6)27(29)30/h12,15-16,19-20H,7-11,13-14,17-18H2,1-6H3,(H,29,30)/b21-12+,22-16+,23-15+,24-20+,25-19+.
What are the key properties of (2E,6E,10E,14E,18E)-20-ethoxy-2,6,10,14,18-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoic acid?
(2E,6E,10E,14E,18E)-20-ethoxy-2,6,10,14,18-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoic acid has a molecular weight of 430.63 g/mol, XLogP of 7.49, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E,14E,18E)-20-ethoxy-2,6,10,14,18-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoic acid is sourced from PubChem (CID 15069766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).