21-hydroxytetraconta-6,9,31,34-tetraen-20-one

C40H72O2 — CID 123515424

IUPAC21-hydroxytetraconta-6,9,31,34-tetraen-20-one
SMILESCCCCCC=CCC=CCCCCCCCCCC(=O)C(O)CCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C40H72O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(41)40(42)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39,41H,3-10,15-16,21-38H2,1-2H3
InChIKeyFHCMFKVWXYAKRE-UHFFFAOYSA-N
MW585.01 g/mol
LogP13.10
Rot. Bonds33

About 21-hydroxytetraconta-6,9,31,34-tetraen-20-one

21-hydroxytetraconta-6,9,31,34-tetraen-20-one (PubChem CID 123515424) has the molecular formula C40H72O2 and a molecular weight of 585.01 g/mol. Its IUPAC name is 21-hydroxytetraconta-6,9,31,34-tetraen-20-one.

Molecular Properties

Compound Name21-hydroxytetraconta-6,9,31,34-tetraen-20-one
PubChem CID123515424
Molecular FormulaC40H72O2
Molecular Weight585.01 g/mol
Exact Mass584.55
IUPAC Name21-hydroxytetraconta-6,9,31,34-tetraen-20-one
SMILESCCCCCC=CCC=CCCCCCCCCCC(=O)C(O)CCCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C40H72O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(41)40(42)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39,41H,3-10,15-16,21-38H2,1-2H3
InChIKeyFHCMFKVWXYAKRE-UHFFFAOYSA-N
XLogP13.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.01
LogP ≤ 513.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(9S)-9-hydroxyhexadecan-8-one
CID 97045447
(9R)-9-hydroxyhexadecan-8-one
CID 97045448
(11S)-11-hydroxyicosan-10-one
CID 98053519
19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione
CID 173372072
(12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate
CID 86583452
1,2-dihydroxytetracos-12-en-3-one
CID 172996301
(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one
CID 158497587
methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate
CID 20839371
1,3-dihydroxypentacos-16-en-4-one;phosphoric acid;dihydrochloride
CID 173048123
2-hexadecyl-3-oxodocosa-7,10,13,16-tetraenal
CID 91137190
(Z)-2-hydroxyheptadec-8-enoic acid
CID 139771523
(E)-2-hydroxyicos-11-enoic acid
CID 87314905

Frequently Asked Questions

What is the IUPAC name of 21-hydroxytetraconta-6,9,31,34-tetraen-20-one?
The IUPAC name of 21-hydroxytetraconta-6,9,31,34-tetraen-20-one (CID 123515424) is 21-hydroxytetraconta-6,9,31,34-tetraen-20-one.
What is the SMILES notation for 21-hydroxytetraconta-6,9,31,34-tetraen-20-one?
The canonical SMILES for 21-hydroxytetraconta-6,9,31,34-tetraen-20-one is CCCCCC=CCC=CCCCCCCCCCC(=O)C(O)CCCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of 21-hydroxytetraconta-6,9,31,34-tetraen-20-one?
The InChIKey is FHCMFKVWXYAKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(41)40(42)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39,41H,3-10,15-16,21-38H2,1-2H3.
What are the key properties of 21-hydroxytetraconta-6,9,31,34-tetraen-20-one?
21-hydroxytetraconta-6,9,31,34-tetraen-20-one has a molecular weight of 585.01 g/mol, XLogP of 13.10, 33 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21-hydroxytetraconta-6,9,31,34-tetraen-20-one is sourced from PubChem (CID 123515424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).