N-[(3S)-3,7-dimethyloct-6-enyl]adamantane-1-carboxamide

C21H35NO — CID 162652941

IUPACN-[(3S)-3,7-dimethyloct-6-enyl]adamantane-1-carboxamide
SMILESCC(C)=CCC[C@H](C)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H35NO/c1-15(2)5-4-6-16(3)7-8-22-20(23)21-12-17-9-18(13-21)11-19(10-17)14-21/h5,16-19H,4,6-14H2,1-3H3,(H,22,23)/t16-,17?,18?,19?,21?/m0/s1
InChIKeyRTTRBEXIHAKIQE-PDRSHUBSSA-N
MW317.52 g/mol
LogP5.09
Rot. Bonds7

About N-[(3S)-3,7-dimethyloct-6-enyl]adamantane-1-carboxamide

N-[(3S)-3,7-dimethyloct-6-enyl]adamantane-1-carboxamide (PubChem CID 162652941) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is N-[(3S)-3,7-dimethyloct-6-enyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3,7-dimethyloct-6-enyl]adamantane-1-carboxamide
PubChem CID162652941
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC NameN-[(3S)-3,7-dimethyloct-6-enyl]adamantane-1-carboxamide
SMILESCC(C)=CCC[C@H](C)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H35NO/c1-15(2)5-4-6-16(3)7-8-22-20(23)21-12-17-9-18(13-21)11-19(10-17)14-21/h5,16-19H,4,6-14H2,1-3H3,(H,22,23)/t16-,17?,18?,19?,21?/m0/s1
InChIKeyRTTRBEXIHAKIQE-PDRSHUBSSA-N
XLogP5.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[(3S)-3,7-dimethyloct-6-enyl]adamantane-1-carboxamide?
The IUPAC name of N-[(3S)-3,7-dimethyloct-6-enyl]adamantane-1-carboxamide (CID 162652941) is N-[(3S)-3,7-dimethyloct-6-enyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(3S)-3,7-dimethyloct-6-enyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(3S)-3,7-dimethyloct-6-enyl]adamantane-1-carboxamide is CC(C)=CCC[C@H](C)CCNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(3S)-3,7-dimethyloct-6-enyl]adamantane-1-carboxamide?
The InChIKey is RTTRBEXIHAKIQE-PDRSHUBSSA-N. The full InChI is InChI=1S/C21H35NO/c1-15(2)5-4-6-16(3)7-8-22-20(23)21-12-17-9-18(13-21)11-19(10-17)14-21/h5,16-19H,4,6-14H2,1-3H3,(H,22,23)/t16-,17?,18?,19?,21?/m0/s1.
What are the key properties of N-[(3S)-3,7-dimethyloct-6-enyl]adamantane-1-carboxamide?
N-[(3S)-3,7-dimethyloct-6-enyl]adamantane-1-carboxamide has a molecular weight of 317.52 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3,7-dimethyloct-6-enyl]adamantane-1-carboxamide is sourced from PubChem (CID 162652941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).