(17R)-17-hydroxyhenicosa-6,15-dien-2-one

C21H38O2 — CID 90814497

IUPAC(17R)-17-hydroxyhenicosa-6,15-dien-2-one
SMILESCCCC[C@@H](O)C=CCCCCCCCC=CCCCC(C)=O
InChIInChI=1S/C21H38O2/c1-3-4-18-21(23)19-16-14-12-10-8-6-5-7-9-11-13-15-17-20(2)22/h9,11,16,19,21,23H,3-8,10,12-15,17-18H2,1-2H3/t21-/m1/s1
InChIKeyUGOKZMSHOASGIX-OAQYLSRUSA-N
MW322.53 g/mol
LogP6.14
Rot. Bonds16

About (17R)-17-hydroxyhenicosa-6,15-dien-2-one

(17R)-17-hydroxyhenicosa-6,15-dien-2-one (PubChem CID 90814497) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is (17R)-17-hydroxyhenicosa-6,15-dien-2-one.

Molecular Properties

Compound Name(17R)-17-hydroxyhenicosa-6,15-dien-2-one
PubChem CID90814497
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name(17R)-17-hydroxyhenicosa-6,15-dien-2-one
SMILESCCCC[C@@H](O)C=CCCCCCCCC=CCCCC(C)=O
InChIInChI=1S/C21H38O2/c1-3-4-18-21(23)19-16-14-12-10-8-6-5-7-9-11-13-15-17-20(2)22/h9,11,16,19,21,23H,3-8,10,12-15,17-18H2,1-2H3/t21-/m1/s1
InChIKeyUGOKZMSHOASGIX-OAQYLSRUSA-N
XLogP6.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.14
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

methyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate
CID 59063224
heptatriaconta-6,28-dien-2-one
CID 549930
(16R)-icosa-5,14-diene-1,16-diol
CID 91200816
henicos-7-en-6-ol
CID 91409967
(4E,12E)-14-hydroxyicosa-4,12-dienoic acid
CID 102068269
disodium;hydride;(Z)-nonadec-10-en-2-one
CID 175011557
tetratriacont-20-en-2-one
CID 56637991
(E)-dotriacont-23-en-2-one
CID 5365248
(E)-icos-10-en-2-one
CID 137410632
(Z)-heptadec-7-en-2-one
CID 90307080
(Z)-tricos-16-en-2-one
CID 134866400
(Z)-pentacos-16-en-2-one
CID 90307095

Frequently Asked Questions

What is the IUPAC name of (17R)-17-hydroxyhenicosa-6,15-dien-2-one?
The IUPAC name of (17R)-17-hydroxyhenicosa-6,15-dien-2-one (CID 90814497) is (17R)-17-hydroxyhenicosa-6,15-dien-2-one.
What is the SMILES notation for (17R)-17-hydroxyhenicosa-6,15-dien-2-one?
The canonical SMILES for (17R)-17-hydroxyhenicosa-6,15-dien-2-one is CCCC[C@@H](O)C=CCCCCCCCC=CCCCC(C)=O.
What is the InChIKey of (17R)-17-hydroxyhenicosa-6,15-dien-2-one?
The InChIKey is UGOKZMSHOASGIX-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H38O2/c1-3-4-18-21(23)19-16-14-12-10-8-6-5-7-9-11-13-15-17-20(2)22/h9,11,16,19,21,23H,3-8,10,12-15,17-18H2,1-2H3/t21-/m1/s1.
What are the key properties of (17R)-17-hydroxyhenicosa-6,15-dien-2-one?
(17R)-17-hydroxyhenicosa-6,15-dien-2-one has a molecular weight of 322.53 g/mol, XLogP of 6.14, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-17-hydroxyhenicosa-6,15-dien-2-one is sourced from PubChem (CID 90814497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).