(5E,7E,9E,11E,13E,15E,17E,19E,21E,23Z)-3-hydroxy-24-methyl-25-oxohexacosa-5,7,9,11,13,15,17,19,21,23-decaenoic acid

C27H32O4 — CID 139588488

IUPAC(5E,7E,9E,11E,13E,15E,17E,19E,21E,23Z)-3-hydroxy-24-methyl-25-oxohexacosa-5,7,9,11,13,15,17,19,21,23-decaenoic acid
SMILESCC(=O)/C(C)=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\CC(O)CC(=O)O
InChIInChI=1S/C27H32O4/c1-24(25(2)28)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-26(29)23-27(30)31/h3-21,26,29H,22-23H2,1-2H3,(H,30,31)/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+,24-21-
InChIKeyKTAMMGIWIFDREV-LBQULDAPSA-N
MW420.55 g/mol
LogP5.75
Rot. Bonds14

About (5E,7E,9E,11E,13E,15E,17E,19E,21E,23Z)-3-hydroxy-24-methyl-25-oxohexacosa-5,7,9,11,13,15,17,19,21,23-decaenoic acid

(5E,7E,9E,11E,13E,15E,17E,19E,21E,23Z)-3-hydroxy-24-methyl-25-oxohexacosa-5,7,9,11,13,15,17,19,21,23-decaenoic acid (PubChem CID 139588488) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is (5E,7E,9E,11E,13E,15E,17E,19E,21E,23Z)-3-hydroxy-24-methyl-25-oxohexacosa-5,7,9,11,13,15,17,19,21,23-decaenoic acid.

Molecular Properties

Compound Name(5E,7E,9E,11E,13E,15E,17E,19E,21E,23Z)-3-hydroxy-24-methyl-25-oxohexacosa-5,7,9,11,13,15,17,19,21,23-decaenoic acid
PubChem CID139588488
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Name(5E,7E,9E,11E,13E,15E,17E,19E,21E,23Z)-3-hydroxy-24-methyl-25-oxohexacosa-5,7,9,11,13,15,17,19,21,23-decaenoic acid
SMILESCC(=O)/C(C)=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\CC(O)CC(=O)O
InChIInChI=1S/C27H32O4/c1-24(25(2)28)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-26(29)23-27(30)31/h3-21,26,29H,22-23H2,1-2H3,(H,30,31)/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+,24-21-
InChIKeyKTAMMGIWIFDREV-LBQULDAPSA-N
XLogP5.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.75
H-Bond Donors ≤ 52
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 (5E,7E,9E,11E,13E,15E,17E,19E,21E,23Z)-3-hydroxy-24-methyl-25-oxohexacosa-5,7,9,11,13,15,17,19,21,23-decaenoic acid?
The IUPAC name of (5E,7E,9E,11E,13E,15E,17E,19E,21E,23Z)-3-hydroxy-24-methyl-25-oxohexacosa-5,7,9,11,13,15,17,19,21,23-decaenoic acid (CID 139588488) is (5E,7E,9E,11E,13E,15E,17E,19E,21E,23Z)-3-hydroxy-24-methyl-25-oxohexacosa-5,7,9,11,13,15,17,19,21,23-decaenoic acid.
What is the SMILES notation for (5E,7E,9E,11E,13E,15E,17E,19E,21E,23Z)-3-hydroxy-24-methyl-25-oxohexacosa-5,7,9,11,13,15,17,19,21,23-decaenoic acid?
The canonical SMILES for (5E,7E,9E,11E,13E,15E,17E,19E,21E,23Z)-3-hydroxy-24-methyl-25-oxohexacosa-5,7,9,11,13,15,17,19,21,23-decaenoic acid is CC(=O)/C(C)=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\CC(O)CC(=O)O.
What is the InChIKey of (5E,7E,9E,11E,13E,15E,17E,19E,21E,23Z)-3-hydroxy-24-methyl-25-oxohexacosa-5,7,9,11,13,15,17,19,21,23-decaenoic acid?
The InChIKey is KTAMMGIWIFDREV-LBQULDAPSA-N. The full InChI is InChI=1S/C27H32O4/c1-24(25(2)28)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-26(29)23-27(30)31/h3-21,26,29H,22-23H2,1-2H3,(H,30,31)/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+,24-21-.
What are the key properties of (5E,7E,9E,11E,13E,15E,17E,19E,21E,23Z)-3-hydroxy-24-methyl-25-oxohexacosa-5,7,9,11,13,15,17,19,21,23-decaenoic acid?
(5E,7E,9E,11E,13E,15E,17E,19E,21E,23Z)-3-hydroxy-24-methyl-25-oxohexacosa-5,7,9,11,13,15,17,19,21,23-decaenoic acid has a molecular weight of 420.55 g/mol, XLogP of 5.75, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E,9E,11E,13E,15E,17E,19E,21E,23Z)-3-hydroxy-24-methyl-25-oxohexacosa-5,7,9,11,13,15,17,19,21,23-decaenoic acid is sourced from PubChem (CID 139588488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).