N-[(1R,2R,6R)-6-(2,3-dihydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide

C17H31NO4 — CID 59076565

IUPACN-[(1R,2R,6R)-6-(2,3-dihydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCC(CC)O[C@@H]1C=C(C)C[C@H](CC(O)CO)[C@H]1NC(C)=O
InChIInChI=1S/C17H31NO4/c1-5-15(6-2)22-16-8-11(3)7-13(9-14(21)10-19)17(16)18-12(4)20/h8,13-17,19,21H,5-7,9-10H2,1-4H3,(H,18,20)/t13-,14?,16-,17-/m1/s1
InChIKeyDHBGIWLMXBQICC-KLCSZFHISA-N
MW313.44 g/mol
LogP1.77
Rot. Bonds8

About N-[(1R,2R,6R)-6-(2,3-dihydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide

N-[(1R,2R,6R)-6-(2,3-dihydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (PubChem CID 59076565) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is N-[(1R,2R,6R)-6-(2,3-dihydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,6R)-6-(2,3-dihydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
PubChem CID59076565
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC NameN-[(1R,2R,6R)-6-(2,3-dihydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCC(CC)O[C@@H]1C=C(C)C[C@H](CC(O)CO)[C@H]1NC(C)=O
InChIInChI=1S/C17H31NO4/c1-5-15(6-2)22-16-8-11(3)7-13(9-14(21)10-19)17(16)18-12(4)20/h8,13-17,19,21H,5-7,9-10H2,1-4H3,(H,18,20)/t13-,14?,16-,17-/m1/s1
InChIKeyDHBGIWLMXBQICC-KLCSZFHISA-N
XLogP1.77
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(1R,2R,6R)-6-(2,3-dihydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The IUPAC name of N-[(1R,2R,6R)-6-(2,3-dihydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (CID 59076565) is N-[(1R,2R,6R)-6-(2,3-dihydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.
What is the SMILES notation for N-[(1R,2R,6R)-6-(2,3-dihydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The canonical SMILES for N-[(1R,2R,6R)-6-(2,3-dihydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is CCC(CC)O[C@@H]1C=C(C)C[C@H](CC(O)CO)[C@H]1NC(C)=O.
What is the InChIKey of N-[(1R,2R,6R)-6-(2,3-dihydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The InChIKey is DHBGIWLMXBQICC-KLCSZFHISA-N. The full InChI is InChI=1S/C17H31NO4/c1-5-15(6-2)22-16-8-11(3)7-13(9-14(21)10-19)17(16)18-12(4)20/h8,13-17,19,21H,5-7,9-10H2,1-4H3,(H,18,20)/t13-,14?,16-,17-/m1/s1.
What are the key properties of N-[(1R,2R,6R)-6-(2,3-dihydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
N-[(1R,2R,6R)-6-(2,3-dihydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide has a molecular weight of 313.44 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,6R)-6-(2,3-dihydroxypropyl)-4-methyl-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is sourced from PubChem (CID 59076565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).