N-(1-hydroxy-3,3-dimethylbutan-2-yl)-2-(3-hydroxypropyl)pent-4-enamide

C14H27NO3 — CID 138641838

IUPACN-(1-hydroxy-3,3-dimethylbutan-2-yl)-2-(3-hydroxypropyl)pent-4-enamide
SMILESC=CCC(CCCO)C(=O)NC(CO)C(C)(C)C
InChIInChI=1S/C14H27NO3/c1-5-7-11(8-6-9-16)13(18)15-12(10-17)14(2,3)4/h5,11-12,16-17H,1,6-10H2,2-4H3,(H,15,18)
InChIKeyZYATYDCXEDOCGU-UHFFFAOYSA-N
MW257.37 g/mol
LogP1.47
Rot. Bonds8

About N-(1-hydroxy-3,3-dimethylbutan-2-yl)-2-(3-hydroxypropyl)pent-4-enamide

N-(1-hydroxy-3,3-dimethylbutan-2-yl)-2-(3-hydroxypropyl)pent-4-enamide (PubChem CID 138641838) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is N-(1-hydroxy-3,3-dimethylbutan-2-yl)-2-(3-hydroxypropyl)pent-4-enamide.

Molecular Properties

Compound NameN-(1-hydroxy-3,3-dimethylbutan-2-yl)-2-(3-hydroxypropyl)pent-4-enamide
PubChem CID138641838
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC NameN-(1-hydroxy-3,3-dimethylbutan-2-yl)-2-(3-hydroxypropyl)pent-4-enamide
SMILESC=CCC(CCCO)C(=O)NC(CO)C(C)(C)C
InChIInChI=1S/C14H27NO3/c1-5-7-11(8-6-9-16)13(18)15-12(10-17)14(2,3)4/h5,11-12,16-17H,1,6-10H2,2-4H3,(H,15,18)
InChIKeyZYATYDCXEDOCGU-UHFFFAOYSA-N
XLogP1.47
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3,3-dimethylbutan-2-yl)-2-(3-hydroxypropyl)pent-4-enamide?
The IUPAC name of N-(1-hydroxy-3,3-dimethylbutan-2-yl)-2-(3-hydroxypropyl)pent-4-enamide (CID 138641838) is N-(1-hydroxy-3,3-dimethylbutan-2-yl)-2-(3-hydroxypropyl)pent-4-enamide.
What is the SMILES notation for N-(1-hydroxy-3,3-dimethylbutan-2-yl)-2-(3-hydroxypropyl)pent-4-enamide?
The canonical SMILES for N-(1-hydroxy-3,3-dimethylbutan-2-yl)-2-(3-hydroxypropyl)pent-4-enamide is C=CCC(CCCO)C(=O)NC(CO)C(C)(C)C.
What is the InChIKey of N-(1-hydroxy-3,3-dimethylbutan-2-yl)-2-(3-hydroxypropyl)pent-4-enamide?
The InChIKey is ZYATYDCXEDOCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-5-7-11(8-6-9-16)13(18)15-12(10-17)14(2,3)4/h5,11-12,16-17H,1,6-10H2,2-4H3,(H,15,18).
What are the key properties of N-(1-hydroxy-3,3-dimethylbutan-2-yl)-2-(3-hydroxypropyl)pent-4-enamide?
N-(1-hydroxy-3,3-dimethylbutan-2-yl)-2-(3-hydroxypropyl)pent-4-enamide has a molecular weight of 257.37 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3,3-dimethylbutan-2-yl)-2-(3-hydroxypropyl)pent-4-enamide is sourced from PubChem (CID 138641838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).