N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide

C17H29NO4 — CID 171557267

IUPACN-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide
SMILESC=C1CC(CC)CC(C)(C(=O)NCC2OCCC(O)C2O)C1
InChIInChI=1S/C17H29NO4/c1-4-12-7-11(2)8-17(3,9-12)16(21)18-10-14-15(20)13(19)5-6-22-14/h12-15,19-20H,2,4-10H2,1,3H3,(H,18,21)
InChIKeyNVOBXEZOQZWSJA-UHFFFAOYSA-N
MW311.42 g/mol
LogP1.39
Rot. Bonds4

About N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide

N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide (PubChem CID 171557267) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide
PubChem CID171557267
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC NameN-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide
SMILESC=C1CC(CC)CC(C)(C(=O)NCC2OCCC(O)C2O)C1
InChIInChI=1S/C17H29NO4/c1-4-12-7-11(2)8-17(3,9-12)16(21)18-10-14-15(20)13(19)5-6-22-14/h12-15,19-20H,2,4-10H2,1,3H3,(H,18,21)
InChIKeyNVOBXEZOQZWSJA-UHFFFAOYSA-N
XLogP1.39
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pederin precursor
CID 138319344
N-[[6-(2,3-dihydroxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide
CID 142428417
N-[(6-butyl-4-hydroxy-5,5-dimethyloxan-2-yl)-methoxymethyl]-2-hydroxy-5-methylhex-5-enamide
CID 143946979
2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[(5,5-dimethyloxan-2-yl)methyl]acetamide;methane;propan-1-ol
CID 156647065
N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide;ethane
CID 156647068
2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[[4-hydroxy-6-(2-methoxy-3-propan-2-yloxypropyl)-5,5-dimethyloxan-2-yl]-methoxymethyl]acetamide
CID 156647071
2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[[4-hydroxy-6-(3-hydroxy-2-methoxypropyl)-5,5-dimethyloxan-2-yl]-methoxymethyl]acetamide
CID 156647076
N-[[6-(2,3-dimethoxypropyl)-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetamide
CID 156647069
N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-N,1-dimethyl-5-methylidenecyclohexane-1-carboxamide
CID 177015476

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide?
The IUPAC name of N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide (CID 171557267) is N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide?
The canonical SMILES for N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide is C=C1CC(CC)CC(C)(C(=O)NCC2OCCC(O)C2O)C1.
What is the InChIKey of N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide?
The InChIKey is NVOBXEZOQZWSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-4-12-7-11(2)8-17(3,9-12)16(21)18-10-14-15(20)13(19)5-6-22-14/h12-15,19-20H,2,4-10H2,1,3H3,(H,18,21).
What are the key properties of N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide?
N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide has a molecular weight of 311.42 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyoxan-2-yl)methyl]-3-ethyl-1-methyl-5-methylidenecyclohexane-1-carboxamide is sourced from PubChem (CID 171557267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).