3-diazo-1-[(1R,5R,6S)-1,2,6-trimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]butan-2-one

C16H24N2O — CID 101080733

IUPAC3-diazo-1-[(1R,5R,6S)-1,2,6-trimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]butan-2-one
SMILESC=C(C)[C@@H]1CC=C(C)[C@](C)(CC(=O)C(C)=[N+]=[N-])[C@H]1C
InChIInChI=1S/C16H24N2O/c1-10(2)14-8-7-11(3)16(6,12(14)4)9-15(19)13(5)18-17/h7,12,14H,1,8-9H2,2-6H3/t12-,14-,16-/m0/s1
InChIKeyMYNIOLOWXGNWGW-NOLJZWGESA-N
MW260.38 g/mol
LogP3.82
Rot. Bonds4

About 3-diazo-1-[(1R,5R,6S)-1,2,6-trimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]butan-2-one

3-diazo-1-[(1R,5R,6S)-1,2,6-trimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]butan-2-one (PubChem CID 101080733) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-diazo-1-[(1R,5R,6S)-1,2,6-trimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]butan-2-one.

Molecular Properties

Compound Name3-diazo-1-[(1R,5R,6S)-1,2,6-trimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]butan-2-one
PubChem CID101080733
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name3-diazo-1-[(1R,5R,6S)-1,2,6-trimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]butan-2-one
SMILESC=C(C)[C@@H]1CC=C(C)[C@](C)(CC(=O)C(C)=[N+]=[N-])[C@H]1C
InChIInChI=1S/C16H24N2O/c1-10(2)14-8-7-11(3)16(6,12(14)4)9-15(19)13(5)18-17/h7,12,14H,1,8-9H2,2-6H3/t12-,14-,16-/m0/s1
InChIKeyMYNIOLOWXGNWGW-NOLJZWGESA-N
XLogP3.82
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-diazo-1-[(1R,5R,6S)-1,2,6-trimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]butan-2-one?
The IUPAC name of 3-diazo-1-[(1R,5R,6S)-1,2,6-trimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]butan-2-one (CID 101080733) is 3-diazo-1-[(1R,5R,6S)-1,2,6-trimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]butan-2-one.
What is the SMILES notation for 3-diazo-1-[(1R,5R,6S)-1,2,6-trimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]butan-2-one?
The canonical SMILES for 3-diazo-1-[(1R,5R,6S)-1,2,6-trimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]butan-2-one is C=C(C)[C@@H]1CC=C(C)[C@](C)(CC(=O)C(C)=[N+]=[N-])[C@H]1C.
What is the InChIKey of 3-diazo-1-[(1R,5R,6S)-1,2,6-trimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]butan-2-one?
The InChIKey is MYNIOLOWXGNWGW-NOLJZWGESA-N. The full InChI is InChI=1S/C16H24N2O/c1-10(2)14-8-7-11(3)16(6,12(14)4)9-15(19)13(5)18-17/h7,12,14H,1,8-9H2,2-6H3/t12-,14-,16-/m0/s1.
What are the key properties of 3-diazo-1-[(1R,5R,6S)-1,2,6-trimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]butan-2-one?
3-diazo-1-[(1R,5R,6S)-1,2,6-trimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]butan-2-one has a molecular weight of 260.38 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazo-1-[(1R,5R,6S)-1,2,6-trimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]butan-2-one is sourced from PubChem (CID 101080733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).