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

C19H29NO3 — CID 10567660

IUPACN-[(E,2S,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]octanamide
SMILESCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/c1ccccc1
InChIInChI=1S/C19H29NO3/c1-2-3-4-5-9-12-19(23)20-17(15-21)18(22)14-13-16-10-7-6-8-11-16/h6-8,10-11,13-14,17-18,21-22H,2-5,9,12,15H2,1H3,(H,20,23)/b14-13+/t17-,18+/m0/s1
InChIKeyVDHPPBXSLIQPND-DPYIKZRWSA-N
MW319.44 g/mol
LogP2.90
Rot. Bonds11

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

N-[(E,2S,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]octanamide (PubChem CID 10567660) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]octanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]octanamide
PubChem CID10567660
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]octanamide
SMILESCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/c1ccccc1
InChIInChI=1S/C19H29NO3/c1-2-3-4-5-9-12-19(23)20-17(15-21)18(22)14-13-16-10-7-6-8-11-16/h6-8,10-11,13-14,17-18,21-22H,2-5,9,12,15H2,1H3,(H,20,23)/b14-13+/t17-,18+/m0/s1
InChIKeyVDHPPBXSLIQPND-DPYIKZRWSA-N
XLogP2.90
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 52.90
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,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]octanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]octanamide (CID 10567660) is N-[(E,2S,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]octanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]octanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]octanamide is CCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/c1ccccc1.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]octanamide?
The InChIKey is VDHPPBXSLIQPND-DPYIKZRWSA-N. The full InChI is InChI=1S/C19H29NO3/c1-2-3-4-5-9-12-19(23)20-17(15-21)18(22)14-13-16-10-7-6-8-11-16/h6-8,10-11,13-14,17-18,21-22H,2-5,9,12,15H2,1H3,(H,20,23)/b14-13+/t17-,18+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]octanamide?
N-[(E,2S,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]octanamide has a molecular weight of 319.44 g/mol, XLogP of 2.90, 11 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-dihydroxy-5-phenylpent-4-en-2-yl]octanamide is sourced from PubChem (CID 10567660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).