N-[(1S,3S,5R)-3-[(Z)-7-hydroxyhept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]butanamide

C20H35NO2 — CID 59889995

IUPACN-[(1S,3S,5R)-3-[(Z)-7-hydroxyhept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]butanamide
SMILESCCCC(=O)NC1[C@@H](C/C=C\CCCCO)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C20H35NO2/c1-4-10-18(23)21-19-15(11-8-6-5-7-9-12-22)13-16-14-17(19)20(16,2)3/h6,8,15-17,19,22H,4-5,7,9-14H2,1-3H3,(H,21,23)/b8-6-/t15-,16+,17+,19?/m0/s1
InChIKeyQJGRKGPGBDEPKO-ZDIJZAICSA-N
MW321.51 g/mol
LogP4.06
Rot. Bonds9

About N-[(1S,3S,5R)-3-[(Z)-7-hydroxyhept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]butanamide

N-[(1S,3S,5R)-3-[(Z)-7-hydroxyhept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]butanamide (PubChem CID 59889995) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is N-[(1S,3S,5R)-3-[(Z)-7-hydroxyhept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]butanamide.

Molecular Properties

Compound NameN-[(1S,3S,5R)-3-[(Z)-7-hydroxyhept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]butanamide
PubChem CID59889995
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC NameN-[(1S,3S,5R)-3-[(Z)-7-hydroxyhept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]butanamide
SMILESCCCC(=O)NC1[C@@H](C/C=C\CCCCO)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C20H35NO2/c1-4-10-18(23)21-19-15(11-8-6-5-7-9-12-22)13-16-14-17(19)20(16,2)3/h6,8,15-17,19,22H,4-5,7,9-14H2,1-3H3,(H,21,23)/b8-6-/t15-,16+,17+,19?/m0/s1
InChIKeyQJGRKGPGBDEPKO-ZDIJZAICSA-N
XLogP4.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

tert-butyl N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]carbamate
CID 67871240
(E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 14396193
(Z)-7-[(1S,2R,3R,5R)-2-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 59032840
7-[(3S)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 57096829
sodium (Z)-7-[2-(benzenesulfonamido)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate
CID 67871779
(E)-1-[2-[(E)-7-hydroxyhept-2-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]oct-1-en-3-ol
CID 10172424
2-[(1R,2R,3R,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol;1-benzothiophene-3-carboxylic acid;methoxymethane;methyl (Z)-7-[(1R,2R,3S,5S)-2-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate
CID 159007093
methyl 2-[4-[2-[2-(butanoylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethoxy]phenyl]acetate
CID 18739088
(Z)-8-[(1R,2R,5R)-3-[(3S)-3-hydroxyoctyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]oct-6-enoic acid
CID 59915121
(Z)-8-[(1S,2R)-2-[[(1S,2S)-2-pentylcyclopropyl]methyl]cyclopropyl]oct-6-en-1-ol
CID 118026476
tert-butyl N-[(2R)-3-(2-hydroxyethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]carbamate
CID 135011721
(Z)-7-[(1S,2S,3S,5R)-6,6-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 88651085

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S,5R)-3-[(Z)-7-hydroxyhept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]butanamide?
The IUPAC name of N-[(1S,3S,5R)-3-[(Z)-7-hydroxyhept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]butanamide (CID 59889995) is N-[(1S,3S,5R)-3-[(Z)-7-hydroxyhept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]butanamide.
What is the SMILES notation for N-[(1S,3S,5R)-3-[(Z)-7-hydroxyhept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]butanamide?
The canonical SMILES for N-[(1S,3S,5R)-3-[(Z)-7-hydroxyhept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]butanamide is CCCC(=O)NC1[C@@H](C/C=C\CCCCO)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of N-[(1S,3S,5R)-3-[(Z)-7-hydroxyhept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]butanamide?
The InChIKey is QJGRKGPGBDEPKO-ZDIJZAICSA-N. The full InChI is InChI=1S/C20H35NO2/c1-4-10-18(23)21-19-15(11-8-6-5-7-9-12-22)13-16-14-17(19)20(16,2)3/h6,8,15-17,19,22H,4-5,7,9-14H2,1-3H3,(H,21,23)/b8-6-/t15-,16+,17+,19?/m0/s1.
What are the key properties of N-[(1S,3S,5R)-3-[(Z)-7-hydroxyhept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]butanamide?
N-[(1S,3S,5R)-3-[(Z)-7-hydroxyhept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]butanamide has a molecular weight of 321.51 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S,5R)-3-[(Z)-7-hydroxyhept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]butanamide is sourced from PubChem (CID 59889995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).