(Z)-25,26,27-trihydroxyheptacos-11-en-2-one

C27H52O4 — CID 88782591

IUPAC(Z)-25,26,27-trihydroxyheptacos-11-en-2-one
SMILESCC(=O)CCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(O)CO
InChIInChI=1S/C27H52O4/c1-25(29)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-26(30)27(31)24-28/h4,6,26-28,30-31H,2-3,5,7-24H2,1H3/b6-4-
InChIKeyQWORKBNVGVAIRU-XQRVVYSFSA-N
MW440.71 g/mol
LogP6.65
Rot. Bonds24

About (Z)-25,26,27-trihydroxyheptacos-11-en-2-one

(Z)-25,26,27-trihydroxyheptacos-11-en-2-one (PubChem CID 88782591) has the molecular formula C27H52O4 and a molecular weight of 440.71 g/mol. Its IUPAC name is (Z)-25,26,27-trihydroxyheptacos-11-en-2-one.

Molecular Properties

Compound Name(Z)-25,26,27-trihydroxyheptacos-11-en-2-one
PubChem CID88782591
Molecular FormulaC27H52O4
Molecular Weight440.71 g/mol
Exact Mass440.39
IUPAC Name(Z)-25,26,27-trihydroxyheptacos-11-en-2-one
SMILESCC(=O)CCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(O)CO
InChIInChI=1S/C27H52O4/c1-25(29)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-26(30)27(31)24-28/h4,6,26-28,30-31H,2-3,5,7-24H2,1H3/b6-4-
InChIKeyQWORKBNVGVAIRU-XQRVVYSFSA-N
XLogP6.65
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

15,16,17-trihydroxyheptadecan-2-one
CID 54276574
hexadec-8-ene-2,15-dione
CID 91429732
(8Z,11Z)-18-hydroxyicosa-8,11-dien-2-one
CID 10990494
(5S)-5,6,7-trihydroxyheptan-2-one
CID 139447202
(Z)-20-(2,3-dihydroxypropoxy)icos-11-en-2-one
CID 87949227
(Z)-pentacos-16-en-2-one
CID 90307095
(Z)-heptadec-7-en-2-one
CID 90307080
(E)-icos-10-en-2-one
CID 137410632
(E)-dotriacont-23-en-2-one
CID 5365248
(Z)-tricos-16-en-2-one
CID 134866400
tetratriacont-20-en-2-one
CID 56637991
henicos-9-en-2-one
CID 91100997

Frequently Asked Questions

What is the IUPAC name of (Z)-25,26,27-trihydroxyheptacos-11-en-2-one?
The IUPAC name of (Z)-25,26,27-trihydroxyheptacos-11-en-2-one (CID 88782591) is (Z)-25,26,27-trihydroxyheptacos-11-en-2-one.
What is the SMILES notation for (Z)-25,26,27-trihydroxyheptacos-11-en-2-one?
The canonical SMILES for (Z)-25,26,27-trihydroxyheptacos-11-en-2-one is CC(=O)CCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(O)CO.
What is the InChIKey of (Z)-25,26,27-trihydroxyheptacos-11-en-2-one?
The InChIKey is QWORKBNVGVAIRU-XQRVVYSFSA-N. The full InChI is InChI=1S/C27H52O4/c1-25(29)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-26(30)27(31)24-28/h4,6,26-28,30-31H,2-3,5,7-24H2,1H3/b6-4-.
What are the key properties of (Z)-25,26,27-trihydroxyheptacos-11-en-2-one?
(Z)-25,26,27-trihydroxyheptacos-11-en-2-one has a molecular weight of 440.71 g/mol, XLogP of 6.65, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-25,26,27-trihydroxyheptacos-11-en-2-one is sourced from PubChem (CID 88782591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).