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

C16H29NO3 — CID 38030116

IUPAC2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CO)C=C1C
InChIInChI=1S/C16H29NO3/c1-11(2)15-8-13(12(3)7-14(15)10-18)9-16(19)17-5-6-20-4/h7,11,13-15,18H,5-6,8-10H2,1-4H3,(H,17,19)/t13-,14-,15-/m0/s1
InChIKeyZIYIMJMQTBPNFY-KKUMJFAQSA-N
MW283.41 g/mol
LogP1.99
Rot. Bonds7

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

2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 38030116) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID38030116
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CO)C=C1C
InChIInChI=1S/C16H29NO3/c1-11(2)15-8-13(12(3)7-14(15)10-18)9-16(19)17-5-6-20-4/h7,11,13-15,18H,5-6,8-10H2,1-4H3,(H,17,19)/t13-,14-,15-/m0/s1
InChIKeyZIYIMJMQTBPNFY-KKUMJFAQSA-N
XLogP1.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
CID 38030057
2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
CID 38029700
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
(11R)-11-(hydroxymethyl)-9-methyl-8-[(2Z,5Z)-undeca-2,5-dienyl]-azacycloundecan-2-one
CID 68302581
4-[(1R)-cyclohex-3-en-1-yl]-N-(1-hydroxy-8,8-dimethylnonan-2-yl)butanamide
CID 117794660
(Z)-N-[(Z)-docos-13-enyl]-2-(4-hydroxybutyl)tetracos-15-enamide
CID 141755885
12-[(1Z,4Z)-deca-1,4-dienyl]-2-hydroxy-1,13-dimethyl-4-azabicyclo[9.4.0]pentadeca-11,14-dien-5-one;ethane
CID 143858819
(E)-N-[(2R,3R)-1-hydroxy-3-methyloctadecan-2-yl]octadec-9-enamide
CID 155407157
N-dodecyl-4-(hydroxymethyl)-1,2-dimethylcyclohex-3-ene-1-carboxamide
CID 174409714
4-(hydroxymethyl)-N-tetradecylcyclohex-3-ene-1-carboxamide
CID 174416000
2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
CID 38027677

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-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide (CID 38030116) is 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CO)C=C1C.
What is the InChIKey of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is ZIYIMJMQTBPNFY-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H29NO3/c1-11(2)15-8-13(12(3)7-14(15)10-18)9-16(19)17-5-6-20-4/h7,11,13-15,18H,5-6,8-10H2,1-4H3,(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-(2-methoxyethyl)acetamide?
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 283.41 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 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-(2-methoxyethyl)acetamide is sourced from PubChem (CID 38030116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).