N-[(E,2S,3S)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]hexanamide

C17H25NO3 — CID 10779936

IUPACN-[(E,2S,3S)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]hexanamide
SMILESCCCCCC(=O)N[C@@H](CO)[C@@H](O)/C=C/c1ccccc1
InChIInChI=1S/C17H25NO3/c1-2-3-5-10-17(21)18-15(13-19)16(20)12-11-14-8-6-4-7-9-14/h4,6-9,11-12,15-16,19-20H,2-3,5,10,13H2,1H3,(H,18,21)/b12-11+/t15-,16-/m0/s1
InChIKeyVZCDEQFSSGANRG-WFPWZJHXSA-N
MW291.39 g/mol
LogP2.12
Rot. Bonds9

About N-[(E,2S,3S)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]hexanamide

N-[(E,2S,3S)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]hexanamide (PubChem CID 10779936) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[(E,2S,3S)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]hexanamide.

Molecular Properties

Compound NameN-[(E,2S,3S)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]hexanamide
PubChem CID10779936
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC NameN-[(E,2S,3S)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]hexanamide
SMILESCCCCCC(=O)N[C@@H](CO)[C@@H](O)/C=C/c1ccccc1
InChIInChI=1S/C17H25NO3/c1-2-3-5-10-17(21)18-15(13-19)16(20)12-11-14-8-6-4-7-9-14/h4,6-9,11-12,15-16,19-20H,2-3,5,10,13H2,1H3,(H,18,21)/b12-11+/t15-,16-/m0/s1
InChIKeyVZCDEQFSSGANRG-WFPWZJHXSA-N
XLogP2.12
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3S)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]hexanamide?
The IUPAC name of N-[(E,2S,3S)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]hexanamide (CID 10779936) is N-[(E,2S,3S)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]hexanamide.
What is the SMILES notation for N-[(E,2S,3S)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]hexanamide?
The canonical SMILES for N-[(E,2S,3S)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]hexanamide is CCCCCC(=O)N[C@@H](CO)[C@@H](O)/C=C/c1ccccc1.
What is the InChIKey of N-[(E,2S,3S)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]hexanamide?
The InChIKey is VZCDEQFSSGANRG-WFPWZJHXSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-3-5-10-17(21)18-15(13-19)16(20)12-11-14-8-6-4-7-9-14/h4,6-9,11-12,15-16,19-20H,2-3,5,10,13H2,1H3,(H,18,21)/b12-11+/t15-,16-/m0/s1.
What are the key properties of N-[(E,2S,3S)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]hexanamide?
N-[(E,2S,3S)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]hexanamide has a molecular weight of 291.39 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3S)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]hexanamide is sourced from PubChem (CID 10779936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).