N-[(E,2S,3R)-1,3-dihydroxyhept-4-en-2-yl]pentanamide

C12H23NO3 — CID 87945455

IUPACN-[(E,2S,3R)-1,3-dihydroxyhept-4-en-2-yl]pentanamide
SMILESCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCC
InChIInChI=1S/C12H23NO3/c1-3-5-7-11(15)10(9-14)13-12(16)8-6-4-2/h5,7,10-11,14-15H,3-4,6,8-9H2,1-2H3,(H,13,16)/b7-5+/t10-,11+/m0/s1
InChIKeyGELBVPCLQCVURT-KKSDUGGKSA-N
MW229.32 g/mol
LogP0.98
Rot. Bonds8

About N-[(E,2S,3R)-1,3-dihydroxyhept-4-en-2-yl]pentanamide

N-[(E,2S,3R)-1,3-dihydroxyhept-4-en-2-yl]pentanamide (PubChem CID 87945455) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxyhept-4-en-2-yl]pentanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxyhept-4-en-2-yl]pentanamide
PubChem CID87945455
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxyhept-4-en-2-yl]pentanamide
SMILESCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCC
InChIInChI=1S/C12H23NO3/c1-3-5-7-11(15)10(9-14)13-12(16)8-6-4-2/h5,7,10-11,14-15H,3-4,6,8-9H2,1-2H3,(H,13,16)/b7-5+/t10-,11+/m0/s1
InChIKeyGELBVPCLQCVURT-KKSDUGGKSA-N
XLogP0.98
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]tetradecanamide
CID 138281491
N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide
CID 134784421
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide
CID 138297744
N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotriacontanamide
CID 138274464
N-[(E)-1,3-dihydroxyicos-4-en-2-yl]docosanamide
CID 138313880
N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide
CID 138300915
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosanamide
CID 59982723
N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide
CID 171405887
N-[(E)-1,3-dihydroxydocos-4-en-2-yl]nonacosanamide
CID 138316257
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide
CID 138247219
N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]heptacosanamide
CID 138262706
N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide
CID 138264538

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyhept-4-en-2-yl]pentanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyhept-4-en-2-yl]pentanamide (CID 87945455) is N-[(E,2S,3R)-1,3-dihydroxyhept-4-en-2-yl]pentanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxyhept-4-en-2-yl]pentanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxyhept-4-en-2-yl]pentanamide is CC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCC.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxyhept-4-en-2-yl]pentanamide?
The InChIKey is GELBVPCLQCVURT-KKSDUGGKSA-N. The full InChI is InChI=1S/C12H23NO3/c1-3-5-7-11(15)10(9-14)13-12(16)8-6-4-2/h5,7,10-11,14-15H,3-4,6,8-9H2,1-2H3,(H,13,16)/b7-5+/t10-,11+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxyhept-4-en-2-yl]pentanamide?
N-[(E,2S,3R)-1,3-dihydroxyhept-4-en-2-yl]pentanamide has a molecular weight of 229.32 g/mol, XLogP of 0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-1,3-dihydroxyhept-4-en-2-yl]pentanamide is sourced from PubChem (CID 87945455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).