2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide

C16H29NO2 — CID 38030068

IUPAC2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide
SMILESCC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)NC(C)C
InChIInChI=1S/C16H29NO2/c1-10(2)15-7-13(8-16(19)17-11(3)4)12(5)6-14(15)9-18/h6,10-11,13-15,18H,7-9H2,1-5H3,(H,17,19)/t13-,14-,15-/m0/s1
InChIKeyWNHWHKHUXOLOBS-KKUMJFAQSA-N
MW267.41 g/mol
LogP2.75
Rot. Bonds5

About 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide

2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide (PubChem CID 38030068) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide
PubChem CID38030068
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide
SMILESCC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)NC(C)C
InChIInChI=1S/C16H29NO2/c1-10(2)15-7-13(8-16(19)17-11(3)4)12(5)6-14(15)9-18/h6,10-11,13-15,18H,7-9H2,1-5H3,(H,17,19)/t13-,14-,15-/m0/s1
InChIKeyWNHWHKHUXOLOBS-KKUMJFAQSA-N
XLogP2.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,4S,5S)-4-[(3,3-dimethylbutanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
CID 38029677
2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
CID 38029656
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide
CID 38030178
(4E,6E)-7-fluoro-N-[2-(hydroxymethyl)cyclohexyl]-4-methylocta-4,6-dienamide
CID 89049865
N-(2-cyanoethyl)-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methylacetamide
CID 38030138
(12R)-2-hexyl-N-[4-[2-(hexylamino)ethyl]heptyl]-12-hydroxyoctadec-9-enamide
CID 54467729
7-hydroxy-N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]heptanamide
CID 58297751
7-hydroxy-N-[(1E,3S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]heptanamide
CID 59865185
3-hydroxy-N-[(E,3S)-2-methylhept-5-en-3-yl]cyclohexane-1-carboxamide
CID 68097757
(11R)-11-(hydroxymethyl)-9-methyl-8-[(2Z,5Z)-undeca-2,5-dienyl]-azacycloundecan-2-one
CID 68302581
(7R)-7-(hydroxymethyl)-6-methyl-5-[(Z)-tetradec-5-enyl]azepan-2-one
CID 68302687
(7S)-7-(hydroxymethyl)-6-methyl-5-[(Z)-tetradec-5-enyl]azepan-2-one
CID 68302689

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide (CID 38030068) is 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide is CC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)NC(C)C.
What is the InChIKey of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide?
The InChIKey is WNHWHKHUXOLOBS-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H29NO2/c1-10(2)15-7-13(8-16(19)17-11(3)4)12(5)6-14(15)9-18/h6,10-11,13-15,18H,7-9H2,1-5H3,(H,17,19)/t13-,14-,15-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide?
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide has a molecular weight of 267.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 38030068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).