(E)-3-hydroxy-N-[(3S)-8-methyl-2-oxononan-3-yl]-7-sulfanylhept-4-enamide

C17H31NO3S — CID 126677670

IUPAC(E)-3-hydroxy-N-[(3S)-8-methyl-2-oxononan-3-yl]-7-sulfanylhept-4-enamide
SMILESCC(=O)[C@H](CCCCC(C)C)NC(=O)CC(O)/C=C/CCS
InChIInChI=1S/C17H31NO3S/c1-13(2)8-4-5-10-16(14(3)19)18-17(21)12-15(20)9-6-7-11-22/h6,9,13,15-16,20,22H,4-5,7-8,10-12H2,1-3H3,(H,18,21)/b9-6+/t15?,16-/m0/s1
InChIKeyHMEVIOQBVXKFTK-OSFIFBIGSA-N
MW329.51 g/mol
LogP2.90
Rot. Bonds12

About (E)-3-hydroxy-N-[(3S)-8-methyl-2-oxononan-3-yl]-7-sulfanylhept-4-enamide

(E)-3-hydroxy-N-[(3S)-8-methyl-2-oxononan-3-yl]-7-sulfanylhept-4-enamide (PubChem CID 126677670) has the molecular formula C17H31NO3S and a molecular weight of 329.51 g/mol. Its IUPAC name is (E)-3-hydroxy-N-[(3S)-8-methyl-2-oxononan-3-yl]-7-sulfanylhept-4-enamide.

Molecular Properties

Compound Name(E)-3-hydroxy-N-[(3S)-8-methyl-2-oxononan-3-yl]-7-sulfanylhept-4-enamide
PubChem CID126677670
Molecular FormulaC17H31NO3S
Molecular Weight329.51 g/mol
Exact Mass329.20
IUPAC Name(E)-3-hydroxy-N-[(3S)-8-methyl-2-oxononan-3-yl]-7-sulfanylhept-4-enamide
SMILESCC(=O)[C@H](CCCCC(C)C)NC(=O)CC(O)/C=C/CCS
InChIInChI=1S/C17H31NO3S/c1-13(2)8-4-5-10-16(14(3)19)18-17(21)12-15(20)9-6-7-11-22/h6,9,13,15-16,20,22H,4-5,7-8,10-12H2,1-3H3,(H,18,21)/b9-6+/t15?,16-/m0/s1
InChIKeyHMEVIOQBVXKFTK-OSFIFBIGSA-N
XLogP2.90
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-N-[(3S)-8-methyl-2-oxononan-3-yl]-7-sulfanylhept-4-enamide?
The IUPAC name of (E)-3-hydroxy-N-[(3S)-8-methyl-2-oxononan-3-yl]-7-sulfanylhept-4-enamide (CID 126677670) is (E)-3-hydroxy-N-[(3S)-8-methyl-2-oxononan-3-yl]-7-sulfanylhept-4-enamide.
What is the SMILES notation for (E)-3-hydroxy-N-[(3S)-8-methyl-2-oxononan-3-yl]-7-sulfanylhept-4-enamide?
The canonical SMILES for (E)-3-hydroxy-N-[(3S)-8-methyl-2-oxononan-3-yl]-7-sulfanylhept-4-enamide is CC(=O)[C@H](CCCCC(C)C)NC(=O)CC(O)/C=C/CCS.
What is the InChIKey of (E)-3-hydroxy-N-[(3S)-8-methyl-2-oxononan-3-yl]-7-sulfanylhept-4-enamide?
The InChIKey is HMEVIOQBVXKFTK-OSFIFBIGSA-N. The full InChI is InChI=1S/C17H31NO3S/c1-13(2)8-4-5-10-16(14(3)19)18-17(21)12-15(20)9-6-7-11-22/h6,9,13,15-16,20,22H,4-5,7-8,10-12H2,1-3H3,(H,18,21)/b9-6+/t15?,16-/m0/s1.
What are the key properties of (E)-3-hydroxy-N-[(3S)-8-methyl-2-oxononan-3-yl]-7-sulfanylhept-4-enamide?
(E)-3-hydroxy-N-[(3S)-8-methyl-2-oxononan-3-yl]-7-sulfanylhept-4-enamide has a molecular weight of 329.51 g/mol, XLogP of 2.90, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-N-[(3S)-8-methyl-2-oxononan-3-yl]-7-sulfanylhept-4-enamide is sourced from PubChem (CID 126677670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).