(4S,5E)-4-hydroxy-5-[(2Z,4R)-4-hydroxy-8-methylnona-2,7-dienylidene]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one

C23H34O3 — CID 14540316

IUPAC(4S,5E)-4-hydroxy-5-[(2Z,4R)-4-hydroxy-8-methylnona-2,7-dienylidene]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
SMILESCCCCC/C=C\C[C@]1(O)C=CC(=O)/C1=C/C=C\[C@H](O)CCC=C(C)C
InChIInChI=1S/C23H34O3/c1-4-5-6-7-8-9-17-23(26)18-16-22(25)21(23)15-11-14-20(24)13-10-12-19(2)3/h8-9,11-12,14-16,18,20,24,26H,4-7,10,13,17H2,1-3H3/b9-8-,14-11-,21-15-/t20-,23+/m1/s1
InChIKeyYTKIQRZMFKAFOL-YMADPOEOSA-N
MW358.52 g/mol
LogP4.97
Rot. Bonds11

About (4S,5E)-4-hydroxy-5-[(2Z,4R)-4-hydroxy-8-methylnona-2,7-dienylidene]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one

(4S,5E)-4-hydroxy-5-[(2Z,4R)-4-hydroxy-8-methylnona-2,7-dienylidene]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one (PubChem CID 14540316) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is (4S,5E)-4-hydroxy-5-[(2Z,4R)-4-hydroxy-8-methylnona-2,7-dienylidene]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5E)-4-hydroxy-5-[(2Z,4R)-4-hydroxy-8-methylnona-2,7-dienylidene]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
PubChem CID14540316
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name(4S,5E)-4-hydroxy-5-[(2Z,4R)-4-hydroxy-8-methylnona-2,7-dienylidene]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
SMILESCCCCC/C=C\C[C@]1(O)C=CC(=O)/C1=C/C=C\[C@H](O)CCC=C(C)C
InChIInChI=1S/C23H34O3/c1-4-5-6-7-8-9-17-23(26)18-16-22(25)21(23)15-11-14-20(24)13-10-12-19(2)3/h8-9,11-12,14-16,18,20,24,26H,4-7,10,13,17H2,1-3H3/b9-8-,14-11-,21-15-/t20-,23+/m1/s1
InChIKeyYTKIQRZMFKAFOL-YMADPOEOSA-N
XLogP4.97
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,5E)-4-hydroxy-5-[(2Z,4R)-4-hydroxy-8-methylnona-2,7-dienylidene]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[(2S)-2-hydroxy-2-oct-2-enyl-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
CID 162979421
methyl (E,4R)-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate
CID 162917522
icosa-7,15-diene-6,9-diol
CID 57175111
(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid
CID 5283165
undec-5-en-4-ol
CID 73071371
(6E,8E,10E,14E)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid
CID 6285743
(4E,6Z,9Z,12Z)-octadeca-4,6,9,12-tetraen-3-ol
CID 89023935
(6Z,9Z,11E)-13-hydroxyoctadeca-6,9,11-trienoate
CID 59755726
henicos-7-en-6-ol
CID 91409967
(E,5S)-5-hydroxy-7-[(1S,2S,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentyl]hept-6-enoic acid
CID 131839974
(E,5R)-5-hydroxy-7-[(1R,2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentyl]hept-6-enoic acid
CID 131839979
(5Z,8Z,11Z,14Z,16R)-icosa-5,8,11,14-tetraene-1,16-diol
CID 59098331

Frequently Asked Questions

What is the IUPAC name of (4S,5E)-4-hydroxy-5-[(2Z,4R)-4-hydroxy-8-methylnona-2,7-dienylidene]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one?
The IUPAC name of (4S,5E)-4-hydroxy-5-[(2Z,4R)-4-hydroxy-8-methylnona-2,7-dienylidene]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one (CID 14540316) is (4S,5E)-4-hydroxy-5-[(2Z,4R)-4-hydroxy-8-methylnona-2,7-dienylidene]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one.
What is the SMILES notation for (4S,5E)-4-hydroxy-5-[(2Z,4R)-4-hydroxy-8-methylnona-2,7-dienylidene]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one?
The canonical SMILES for (4S,5E)-4-hydroxy-5-[(2Z,4R)-4-hydroxy-8-methylnona-2,7-dienylidene]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one is CCCCC/C=C\C[C@]1(O)C=CC(=O)/C1=C/C=C\[C@H](O)CCC=C(C)C.
What is the InChIKey of (4S,5E)-4-hydroxy-5-[(2Z,4R)-4-hydroxy-8-methylnona-2,7-dienylidene]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one?
The InChIKey is YTKIQRZMFKAFOL-YMADPOEOSA-N. The full InChI is InChI=1S/C23H34O3/c1-4-5-6-7-8-9-17-23(26)18-16-22(25)21(23)15-11-14-20(24)13-10-12-19(2)3/h8-9,11-12,14-16,18,20,24,26H,4-7,10,13,17H2,1-3H3/b9-8-,14-11-,21-15-/t20-,23+/m1/s1.
What are the key properties of (4S,5E)-4-hydroxy-5-[(2Z,4R)-4-hydroxy-8-methylnona-2,7-dienylidene]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one?
(4S,5E)-4-hydroxy-5-[(2Z,4R)-4-hydroxy-8-methylnona-2,7-dienylidene]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one has a molecular weight of 358.52 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5E)-4-hydroxy-5-[(2Z,4R)-4-hydroxy-8-methylnona-2,7-dienylidene]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one is sourced from PubChem (CID 14540316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).