(E)-N-[(3S)-3-formylheptan-4-yl]pent-3-enamide

C13H23NO2 — CID 87815380

IUPAC(E)-N-[(3S)-3-formylheptan-4-yl]pent-3-enamide
SMILESC/C=C/CC(=O)NC(CCC)[C@@H](C=O)CC
InChIInChI=1S/C13H23NO2/c1-4-7-9-13(16)14-12(8-5-2)11(6-3)10-15/h4,7,10-12H,5-6,8-9H2,1-3H3,(H,14,16)/b7-4+/t11-,12?/m1/s1
InChIKeyAZDFTZSSJZHNDB-HNTLVSBASA-N
MW225.33 g/mol
LogP2.46
Rot. Bonds8

About (E)-N-[(3S)-3-formylheptan-4-yl]pent-3-enamide

(E)-N-[(3S)-3-formylheptan-4-yl]pent-3-enamide (PubChem CID 87815380) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (E)-N-[(3S)-3-formylheptan-4-yl]pent-3-enamide.

Molecular Properties

Compound Name(E)-N-[(3S)-3-formylheptan-4-yl]pent-3-enamide
PubChem CID87815380
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(E)-N-[(3S)-3-formylheptan-4-yl]pent-3-enamide
SMILESC/C=C/CC(=O)NC(CCC)[C@@H](C=O)CC
InChIInChI=1S/C13H23NO2/c1-4-7-9-13(16)14-12(8-5-2)11(6-3)10-15/h4,7,10-12H,5-6,8-9H2,1-3H3,(H,14,16)/b7-4+/t11-,12?/m1/s1
InChIKeyAZDFTZSSJZHNDB-HNTLVSBASA-N
XLogP2.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3S)-3-formylheptan-4-yl]pent-3-enamide?
The IUPAC name of (E)-N-[(3S)-3-formylheptan-4-yl]pent-3-enamide (CID 87815380) is (E)-N-[(3S)-3-formylheptan-4-yl]pent-3-enamide.
What is the SMILES notation for (E)-N-[(3S)-3-formylheptan-4-yl]pent-3-enamide?
The canonical SMILES for (E)-N-[(3S)-3-formylheptan-4-yl]pent-3-enamide is C/C=C/CC(=O)NC(CCC)[C@@H](C=O)CC.
What is the InChIKey of (E)-N-[(3S)-3-formylheptan-4-yl]pent-3-enamide?
The InChIKey is AZDFTZSSJZHNDB-HNTLVSBASA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-7-9-13(16)14-12(8-5-2)11(6-3)10-15/h4,7,10-12H,5-6,8-9H2,1-3H3,(H,14,16)/b7-4+/t11-,12?/m1/s1.
What are the key properties of (E)-N-[(3S)-3-formylheptan-4-yl]pent-3-enamide?
(E)-N-[(3S)-3-formylheptan-4-yl]pent-3-enamide has a molecular weight of 225.33 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3S)-3-formylheptan-4-yl]pent-3-enamide is sourced from PubChem (CID 87815380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).