acetylene;butan-2-one;2-diazo-5-methylhept-6-en-3-one;bis(1,4-dimethylbicyclo[3.1.0]hexan-2-one);5-hydroxyhept-6-en-3-one;5-methylhept-6-en-3-one

C45H72N2O7 — CID 158878932

IUPACacetylene;butan-2-one;2-diazo-5-methylhept-6-en-3-one;bis(1,4-dimethylbicyclo[3.1.0]hexan-2-one);5-hydroxyhept-6-en-3-one;5-methylhept-6-en-3-one
SMILESC#C.C=CC(C)CC(=O)C(C)=[N+]=[N-].C=CC(C)CC(=O)CC.C=CC(O)CC(=O)CC.CC1CC(=O)C2(C)CC12.CC1CC(=O)C2(C)CC12.CCC(C)=O
InChIInChI=1S/C8H12N2O.2C8H12O.C8H14O.C7H12O2.C4H8O.C2H2/c1-4-6(2)5-8(11)7(3)10-9;2*1-5-3-7(9)8(2)4-6(5)8;1-4-7(3)6-8(9)5-2;1-3-6(8)5-7(9)4-2;1-3-4(2)5;1-2/h4,6H,1,5H2,2-3H3;2*5-6H,3-4H2,1-2H3;4,7H,1,5-6H2,2-3H3;3,6,8H,1,4-5H2,2H3;3H2,1-2H3;1-2H
InChIKeyJCUFZGWZDBXPOQ-UHFFFAOYSA-N
MW753.08 g/mol
LogP9.02
Rot. Bonds13

About acetylene;butan-2-one;2-diazo-5-methylhept-6-en-3-one;bis(1,4-dimethylbicyclo[3.1.0]hexan-2-one);5-hydroxyhept-6-en-3-one;5-methylhept-6-en-3-one

acetylene;butan-2-one;2-diazo-5-methylhept-6-en-3-one;bis(1,4-dimethylbicyclo[3.1.0]hexan-2-one);5-hydroxyhept-6-en-3-one;5-methylhept-6-en-3-one (PubChem CID 158878932) has the molecular formula C45H72N2O7 and a molecular weight of 753.08 g/mol. Its IUPAC name is acetylene;butan-2-one;2-diazo-5-methylhept-6-en-3-one;bis(1,4-dimethylbicyclo[3.1.0]hexan-2-one);5-hydroxyhept-6-en-3-one;5-methylhept-6-en-3-one.

Molecular Properties

Compound Nameacetylene;butan-2-one;2-diazo-5-methylhept-6-en-3-one;bis(1,4-dimethylbicyclo[3.1.0]hexan-2-one);5-hydroxyhept-6-en-3-one;5-methylhept-6-en-3-one
PubChem CID158878932
Molecular FormulaC45H72N2O7
Molecular Weight753.08 g/mol
Exact Mass752.53
IUPAC Nameacetylene;butan-2-one;2-diazo-5-methylhept-6-en-3-one;bis(1,4-dimethylbicyclo[3.1.0]hexan-2-one);5-hydroxyhept-6-en-3-one;5-methylhept-6-en-3-one
SMILESC#C.C=CC(C)CC(=O)C(C)=[N+]=[N-].C=CC(C)CC(=O)CC.C=CC(O)CC(=O)CC.CC1CC(=O)C2(C)CC12.CC1CC(=O)C2(C)CC12.CCC(C)=O
InChIInChI=1S/C8H12N2O.2C8H12O.C8H14O.C7H12O2.C4H8O.C2H2/c1-4-6(2)5-8(11)7(3)10-9;2*1-5-3-7(9)8(2)4-6(5)8;1-4-7(3)6-8(9)5-2;1-3-6(8)5-7(9)4-2;1-3-4(2)5;1-2/h4,6H,1,5H2,2-3H3;2*5-6H,3-4H2,1-2H3;4,7H,1,5-6H2,2-3H3;3,6,8H,1,4-5H2,2H3;3H2,1-2H3;1-2H
InChIKeyJCUFZGWZDBXPOQ-UHFFFAOYSA-N
XLogP9.02
TPSA159.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.08
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze acetylene;butan-2-one;2-diazo-5-methylhept-6-en-3-one;bis(1,4-dimethylbicyclo[3.1.0]hexan-2-one);5-hydroxyhept-6-en-3-one;5-methylhept-6-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetylene;butan-2-one;2-diazo-5-methylhept-6-en-3-one;bis(1,4-dimethylbicyclo[3.1.0]hexan-2-one);5-hydroxyhept-6-en-3-one;5-methylhept-6-en-3-one?
The IUPAC name of acetylene;butan-2-one;2-diazo-5-methylhept-6-en-3-one;bis(1,4-dimethylbicyclo[3.1.0]hexan-2-one);5-hydroxyhept-6-en-3-one;5-methylhept-6-en-3-one (CID 158878932) is acetylene;butan-2-one;2-diazo-5-methylhept-6-en-3-one;bis(1,4-dimethylbicyclo[3.1.0]hexan-2-one);5-hydroxyhept-6-en-3-one;5-methylhept-6-en-3-one.
What is the SMILES notation for acetylene;butan-2-one;2-diazo-5-methylhept-6-en-3-one;bis(1,4-dimethylbicyclo[3.1.0]hexan-2-one);5-hydroxyhept-6-en-3-one;5-methylhept-6-en-3-one?
The canonical SMILES for acetylene;butan-2-one;2-diazo-5-methylhept-6-en-3-one;bis(1,4-dimethylbicyclo[3.1.0]hexan-2-one);5-hydroxyhept-6-en-3-one;5-methylhept-6-en-3-one is C#C.C=CC(C)CC(=O)C(C)=[N+]=[N-].C=CC(C)CC(=O)CC.C=CC(O)CC(=O)CC.CC1CC(=O)C2(C)CC12.CC1CC(=O)C2(C)CC12.CCC(C)=O.
What is the InChIKey of acetylene;butan-2-one;2-diazo-5-methylhept-6-en-3-one;bis(1,4-dimethylbicyclo[3.1.0]hexan-2-one);5-hydroxyhept-6-en-3-one;5-methylhept-6-en-3-one?
The InChIKey is JCUFZGWZDBXPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O.2C8H12O.C8H14O.C7H12O2.C4H8O.C2H2/c1-4-6(2)5-8(11)7(3)10-9;2*1-5-3-7(9)8(2)4-6(5)8;1-4-7(3)6-8(9)5-2;1-3-6(8)5-7(9)4-2;1-3-4(2)5;1-2/h4,6H,1,5H2,2-3H3;2*5-6H,3-4H2,1-2H3;4,7H,1,5-6H2,2-3H3;3,6,8H,1,4-5H2,2H3;3H2,1-2H3;1-2H.
What are the key properties of acetylene;butan-2-one;2-diazo-5-methylhept-6-en-3-one;bis(1,4-dimethylbicyclo[3.1.0]hexan-2-one);5-hydroxyhept-6-en-3-one;5-methylhept-6-en-3-one?
acetylene;butan-2-one;2-diazo-5-methylhept-6-en-3-one;bis(1,4-dimethylbicyclo[3.1.0]hexan-2-one);5-hydroxyhept-6-en-3-one;5-methylhept-6-en-3-one has a molecular weight of 753.08 g/mol, XLogP of 9.02, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;butan-2-one;2-diazo-5-methylhept-6-en-3-one;bis(1,4-dimethylbicyclo[3.1.0]hexan-2-one);5-hydroxyhept-6-en-3-one;5-methylhept-6-en-3-one is sourced from PubChem (CID 158878932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).