(4aS,8aR)-6-(4-methylpent-3-enyl)-1-nitroso-1,2,3,4,4a,5,8,8a-octahydronaphthalene

C16H25NO — CID 91058261

IUPAC(4aS,8aR)-6-(4-methylpent-3-enyl)-1-nitroso-1,2,3,4,4a,5,8,8a-octahydronaphthalene
SMILESCC(C)=CCCC1=CC[C@H]2C(N=O)CCC[C@H]2C1
InChIInChI=1S/C16H25NO/c1-12(2)5-3-6-13-9-10-15-14(11-13)7-4-8-16(15)17-18/h5,9,14-16H,3-4,6-8,10-11H2,1-2H3/t14-,15+,16?/m0/s1
InChIKeyIMBREYUKFCRUFR-QMRHZFGWSA-N
MW247.38 g/mol
LogP5.00
Rot. Bonds4

About (4aS,8aR)-6-(4-methylpent-3-enyl)-1-nitroso-1,2,3,4,4a,5,8,8a-octahydronaphthalene

(4aS,8aR)-6-(4-methylpent-3-enyl)-1-nitroso-1,2,3,4,4a,5,8,8a-octahydronaphthalene (PubChem CID 91058261) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (4aS,8aR)-6-(4-methylpent-3-enyl)-1-nitroso-1,2,3,4,4a,5,8,8a-octahydronaphthalene.

Molecular Properties

Compound Name(4aS,8aR)-6-(4-methylpent-3-enyl)-1-nitroso-1,2,3,4,4a,5,8,8a-octahydronaphthalene
PubChem CID91058261
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(4aS,8aR)-6-(4-methylpent-3-enyl)-1-nitroso-1,2,3,4,4a,5,8,8a-octahydronaphthalene
SMILESCC(C)=CCCC1=CC[C@H]2C(N=O)CCC[C@H]2C1
InChIInChI=1S/C16H25NO/c1-12(2)5-3-6-13-9-10-15-14(11-13)7-4-8-16(15)17-18/h5,9,14-16H,3-4,6-8,10-11H2,1-2H3/t14-,15+,16?/m0/s1
InChIKeyIMBREYUKFCRUFR-QMRHZFGWSA-N
XLogP5.00
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.38
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
CID 118312408
5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 90326819
9-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 25317595
ethane;1-(4-methylpent-3-enyl)cyclohexene
CID 142984227
(2S,4R)-4-(chloromethyl)-2-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolane
CID 98367353
(4S)-1-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylcyclohexene
CID 169000974
[1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethylideneamino]urea
CID 2840433
6-methyl-4-(4-methylpent-3-enyl)cyclohexa-1,3-diene-1-carbaldehyde
CID 24858674
1-[[(2R,4R)-2-[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidine
CID 25423060
[(1S)-1-[(1R)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethyl] acetate
CID 93485599
2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one
CID 70617790
methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate
CID 138726323

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(4-methylpent-3-enyl)-1-nitroso-1,2,3,4,4a,5,8,8a-octahydronaphthalene?
The IUPAC name of (4aS,8aR)-6-(4-methylpent-3-enyl)-1-nitroso-1,2,3,4,4a,5,8,8a-octahydronaphthalene (CID 91058261) is (4aS,8aR)-6-(4-methylpent-3-enyl)-1-nitroso-1,2,3,4,4a,5,8,8a-octahydronaphthalene.
What is the SMILES notation for (4aS,8aR)-6-(4-methylpent-3-enyl)-1-nitroso-1,2,3,4,4a,5,8,8a-octahydronaphthalene?
The canonical SMILES for (4aS,8aR)-6-(4-methylpent-3-enyl)-1-nitroso-1,2,3,4,4a,5,8,8a-octahydronaphthalene is CC(C)=CCCC1=CC[C@H]2C(N=O)CCC[C@H]2C1.
What is the InChIKey of (4aS,8aR)-6-(4-methylpent-3-enyl)-1-nitroso-1,2,3,4,4a,5,8,8a-octahydronaphthalene?
The InChIKey is IMBREYUKFCRUFR-QMRHZFGWSA-N. The full InChI is InChI=1S/C16H25NO/c1-12(2)5-3-6-13-9-10-15-14(11-13)7-4-8-16(15)17-18/h5,9,14-16H,3-4,6-8,10-11H2,1-2H3/t14-,15+,16?/m0/s1.
What are the key properties of (4aS,8aR)-6-(4-methylpent-3-enyl)-1-nitroso-1,2,3,4,4a,5,8,8a-octahydronaphthalene?
(4aS,8aR)-6-(4-methylpent-3-enyl)-1-nitroso-1,2,3,4,4a,5,8,8a-octahydronaphthalene has a molecular weight of 247.38 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(4-methylpent-3-enyl)-1-nitroso-1,2,3,4,4a,5,8,8a-octahydronaphthalene is sourced from PubChem (CID 91058261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).