(NE)-N-[(4aS,8aR)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-ylidene]hydroxylamine

C16H25NO — CID 59879499

IUPAC(NE)-N-[(4aS,8aR)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-ylidene]hydroxylamine
SMILESCC(C)=CCCC1=CC[C@H]2/C(=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/h5,9,14-15,18H,3-4,6-8,10-11H2,1-2H3/b17-16+/t14-,15+/m0/s1
InChIKeyBTGDPMBQSYNQSC-LKGOISKRSA-N
MW247.38 g/mol
LogP4.70
Rot. Bonds3

About (NE)-N-[(4aS,8aR)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-ylidene]hydroxylamine

(NE)-N-[(4aS,8aR)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-ylidene]hydroxylamine (PubChem CID 59879499) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (NE)-N-[(4aS,8aR)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(4aS,8aR)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-ylidene]hydroxylamine
PubChem CID59879499
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(NE)-N-[(4aS,8aR)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-ylidene]hydroxylamine
SMILESCC(C)=CCCC1=CC[C@H]2/C(=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/h5,9,14-15,18H,3-4,6-8,10-11H2,1-2H3/b17-16+/t14-,15+/m0/s1
InChIKeyBTGDPMBQSYNQSC-LKGOISKRSA-N
XLogP4.70
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(4aS,8aR)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(4aS,8aR)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-ylidene]hydroxylamine (CID 59879499) is (NE)-N-[(4aS,8aR)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(4aS,8aR)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(4aS,8aR)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-ylidene]hydroxylamine is CC(C)=CCCC1=CC[C@H]2/C(=N/O)CCC[C@H]2C1.
What is the InChIKey of (NE)-N-[(4aS,8aR)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-ylidene]hydroxylamine?
The InChIKey is BTGDPMBQSYNQSC-LKGOISKRSA-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/h5,9,14-15,18H,3-4,6-8,10-11H2,1-2H3/b17-16+/t14-,15+/m0/s1.
What are the key properties of (NE)-N-[(4aS,8aR)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-ylidene]hydroxylamine?
(NE)-N-[(4aS,8aR)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-ylidene]hydroxylamine has a molecular weight of 247.38 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(4aS,8aR)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-ylidene]hydroxylamine is sourced from PubChem (CID 59879499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).