bicyclo[2.2.0]hexane;[(3E,6E,8E)-6-methyl-5-methylidene-9-nitrosodeca-1,3,6,8-tetraen-3-yl]benzene;propane

C27H37NO — CID 143071371

IUPACbicyclo[2.2.0]hexane;[(3E,6E,8E)-6-methyl-5-methylidene-9-nitrosodeca-1,3,6,8-tetraen-3-yl]benzene;propane
SMILESC1CC2CCC12.C=C/C(=C\C(=C)/C(C)=C/C=C(\C)N=O)c1ccccc1.CCC
InChIInChI=1S/C18H19NO.C6H10.C3H8/c1-5-17(18-9-7-6-8-10-18)13-15(3)14(2)11-12-16(4)19-20;1-2-6-4-3-5(1)6;1-3-2/h5-13H,1,3H2,2,4H3;5-6H,1-4H2;3H2,1-2H3/b14-11+,16-12+,17-13+;;
InChIKeyYFOADJOJRSUTMT-AEBBORKISA-N
MW391.60 g/mol
LogP8.65
Rot. Bonds6

About bicyclo[2.2.0]hexane;[(3E,6E,8E)-6-methyl-5-methylidene-9-nitrosodeca-1,3,6,8-tetraen-3-yl]benzene;propane

bicyclo[2.2.0]hexane;[(3E,6E,8E)-6-methyl-5-methylidene-9-nitrosodeca-1,3,6,8-tetraen-3-yl]benzene;propane (PubChem CID 143071371) has the molecular formula C27H37NO and a molecular weight of 391.60 g/mol. Its IUPAC name is bicyclo[2.2.0]hexane;[(3E,6E,8E)-6-methyl-5-methylidene-9-nitrosodeca-1,3,6,8-tetraen-3-yl]benzene;propane.

Molecular Properties

Compound Namebicyclo[2.2.0]hexane;[(3E,6E,8E)-6-methyl-5-methylidene-9-nitrosodeca-1,3,6,8-tetraen-3-yl]benzene;propane
PubChem CID143071371
Molecular FormulaC27H37NO
Molecular Weight391.60 g/mol
Exact Mass391.29
IUPAC Namebicyclo[2.2.0]hexane;[(3E,6E,8E)-6-methyl-5-methylidene-9-nitrosodeca-1,3,6,8-tetraen-3-yl]benzene;propane
SMILESC1CC2CCC12.C=C/C(=C\C(=C)/C(C)=C/C=C(\C)N=O)c1ccccc1.CCC
InChIInChI=1S/C18H19NO.C6H10.C3H8/c1-5-17(18-9-7-6-8-10-18)13-15(3)14(2)11-12-16(4)19-20;1-2-6-4-3-5(1)6;1-3-2/h5-13H,1,3H2,2,4H3;5-6H,1-4H2;3H2,1-2H3/b14-11+,16-12+,17-13+;;
InChIKeyYFOADJOJRSUTMT-AEBBORKISA-N
XLogP8.65
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bicyclo[2.2.0]hexane;[(3E,6E,8E)-6-methyl-5-methylidene-9-nitrosodeca-1,3,6,8-tetraen-3-yl]benzene;propane with MolForge

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Related Compounds

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3-methyl-1-[(3E)-4-phenylhexa-1,3,5-trien-2-yl]pyrrolidine
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1-deuteriohexa-1,3-dien-3-ylbenzene
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[3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]phenyl]-phenylmethanone
CID 167178533
[(3E,5E)-nona-1,3,5-trien-3-yl]benzene
CID 100974520
(2Z)-3-phenylpenta-2,4-dien-1-ol
CID 121216692
ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen
CID 142347036
(3Z,5Z)-5-phenylocta-3,5,7-trien-3-ol
CID 142021955
methane;propane;prop-1-en-2-ylbenzene
CID 145329923
[(3E)-4-phenylhexa-3,5-dienyl] acetate
CID 102287697
ethenamine;prop-1-en-2-ylbenzene
CID 172805831

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexane;[(3E,6E,8E)-6-methyl-5-methylidene-9-nitrosodeca-1,3,6,8-tetraen-3-yl]benzene;propane?
The IUPAC name of bicyclo[2.2.0]hexane;[(3E,6E,8E)-6-methyl-5-methylidene-9-nitrosodeca-1,3,6,8-tetraen-3-yl]benzene;propane (CID 143071371) is bicyclo[2.2.0]hexane;[(3E,6E,8E)-6-methyl-5-methylidene-9-nitrosodeca-1,3,6,8-tetraen-3-yl]benzene;propane.
What is the SMILES notation for bicyclo[2.2.0]hexane;[(3E,6E,8E)-6-methyl-5-methylidene-9-nitrosodeca-1,3,6,8-tetraen-3-yl]benzene;propane?
The canonical SMILES for bicyclo[2.2.0]hexane;[(3E,6E,8E)-6-methyl-5-methylidene-9-nitrosodeca-1,3,6,8-tetraen-3-yl]benzene;propane is C1CC2CCC12.C=C/C(=C\C(=C)/C(C)=C/C=C(\C)N=O)c1ccccc1.CCC.
What is the InChIKey of bicyclo[2.2.0]hexane;[(3E,6E,8E)-6-methyl-5-methylidene-9-nitrosodeca-1,3,6,8-tetraen-3-yl]benzene;propane?
The InChIKey is YFOADJOJRSUTMT-AEBBORKISA-N. The full InChI is InChI=1S/C18H19NO.C6H10.C3H8/c1-5-17(18-9-7-6-8-10-18)13-15(3)14(2)11-12-16(4)19-20;1-2-6-4-3-5(1)6;1-3-2/h5-13H,1,3H2,2,4H3;5-6H,1-4H2;3H2,1-2H3/b14-11+,16-12+,17-13+;;.
What are the key properties of bicyclo[2.2.0]hexane;[(3E,6E,8E)-6-methyl-5-methylidene-9-nitrosodeca-1,3,6,8-tetraen-3-yl]benzene;propane?
bicyclo[2.2.0]hexane;[(3E,6E,8E)-6-methyl-5-methylidene-9-nitrosodeca-1,3,6,8-tetraen-3-yl]benzene;propane has a molecular weight of 391.60 g/mol, XLogP of 8.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexane;[(3E,6E,8E)-6-methyl-5-methylidene-9-nitrosodeca-1,3,6,8-tetraen-3-yl]benzene;propane is sourced from PubChem (CID 143071371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).