3-but-3-enyl-1-[3-[(2R)-2-(cyclohexylmethyl)-3-[(2-methylpropan-2-yl)oxy]but-3-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidenenon-8-ene-1,5-dione

C37H56O4 — CID 142268412

IUPAC3-but-3-enyl-1-[3-[(2R)-2-(cyclohexylmethyl)-3-[(2-methylpropan-2-yl)oxy]but-3-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidenenon-8-ene-1,5-dione
SMILESC=CCCC(=O)C(=C)C(CCC=C)CC(=O)C1C(C(=O)[C@H](CC2CCCCC2)C(=C)OC(C)(C)C)CC2C1C2(C)C
InChIInChI=1S/C37H56O4/c1-10-12-19-27(24(3)31(38)20-13-11-2)22-32(39)33-29(23-30-34(33)37(30,8)9)35(40)28(25(4)41-36(5,6)7)21-26-17-15-14-16-18-26/h10-11,26-30,33-34H,1-4,12-23H2,5-9H3/t27?,28-,29?,30?,33?,34?/m1/s1
InChIKeyXHMDSSCGGLOEKL-HMZCHHTBSA-N
MW564.85 g/mol
LogP9.01
Rot. Bonds17

About 3-but-3-enyl-1-[3-[(2R)-2-(cyclohexylmethyl)-3-[(2-methylpropan-2-yl)oxy]but-3-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidenenon-8-ene-1,5-dione

3-but-3-enyl-1-[3-[(2R)-2-(cyclohexylmethyl)-3-[(2-methylpropan-2-yl)oxy]but-3-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidenenon-8-ene-1,5-dione (PubChem CID 142268412) has the molecular formula C37H56O4 and a molecular weight of 564.85 g/mol. Its IUPAC name is 3-but-3-enyl-1-[3-[(2R)-2-(cyclohexylmethyl)-3-[(2-methylpropan-2-yl)oxy]but-3-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidenenon-8-ene-1,5-dione.

Molecular Properties

Compound Name3-but-3-enyl-1-[3-[(2R)-2-(cyclohexylmethyl)-3-[(2-methylpropan-2-yl)oxy]but-3-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidenenon-8-ene-1,5-dione
PubChem CID142268412
Molecular FormulaC37H56O4
Molecular Weight564.85 g/mol
Exact Mass564.42
IUPAC Name3-but-3-enyl-1-[3-[(2R)-2-(cyclohexylmethyl)-3-[(2-methylpropan-2-yl)oxy]but-3-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidenenon-8-ene-1,5-dione
SMILESC=CCCC(=O)C(=C)C(CCC=C)CC(=O)C1C(C(=O)[C@H](CC2CCCCC2)C(=C)OC(C)(C)C)CC2C1C2(C)C
InChIInChI=1S/C37H56O4/c1-10-12-19-27(24(3)31(38)20-13-11-2)22-32(39)33-29(23-30-34(33)37(30,8)9)35(40)28(25(4)41-36(5,6)7)21-26-17-15-14-16-18-26/h10-11,26-30,33-34H,1-4,12-23H2,5-9H3/t27?,28-,29?,30?,33?,34?/m1/s1
InChIKeyXHMDSSCGGLOEKL-HMZCHHTBSA-N
XLogP9.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.85
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-but-3-enyl-1-[3-[(2R)-2-(cyclohexylmethyl)-3-[(2-methylpropan-2-yl)oxy]but-3-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidenenon-8-ene-1,5-dione with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[2-(3-cyclopentylprop-1-en-2-ylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylnon-8-ene-1,5-dione
CID 142109743
1-[(2R,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(4,4-dimethylpent-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-prop-2-enylnon-8-ene-1,5-dione
CID 89086983
5-[3-(2-tert-butyl-6,6-dimethyl-4-oxooctanoyl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2-methylidene-5-oxopentanamide
CID 142110082
5-[(1S,2R,3R,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
CID 162302749
tert-butyl (3S)-3-cyclohexyl-4-[(1R,7R)-8,8-dimethyl-6-[4-methyl-5-oxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-3-bicyclo[5.1.0]octanyl]-4-oxobutanoate
CID 162598974
N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[2-(4-hydroxy-4-methyl-5-oxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 142110343
(1-methylcyclopentyl) 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate
CID 58263379
1-[3-[2-(2,3-dihydro-1H-inden-2-yl)-4-(3-methylbutan-2-yloxy)pent-4-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexane-1,5-dione
CID 142109866
tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 21017404
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-(8-benzylsulfonyl-3-but-3-enyl-4,5-dioxooctanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58263046
1-[3-(3-cyclopentylbut-1-en-2-yl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexan-1-one;ethane;methane;5-methyltricyclo[3.3.0.01,3]octane;pent-4-en-1-ol;hydrate
CID 142268589
tert-butyl N-[2-(hex-5-en-2-ylamino)cycloheptyl]carbamate
CID 107244173

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-1-[3-[(2R)-2-(cyclohexylmethyl)-3-[(2-methylpropan-2-yl)oxy]but-3-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidenenon-8-ene-1,5-dione?
The IUPAC name of 3-but-3-enyl-1-[3-[(2R)-2-(cyclohexylmethyl)-3-[(2-methylpropan-2-yl)oxy]but-3-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidenenon-8-ene-1,5-dione (CID 142268412) is 3-but-3-enyl-1-[3-[(2R)-2-(cyclohexylmethyl)-3-[(2-methylpropan-2-yl)oxy]but-3-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidenenon-8-ene-1,5-dione.
What is the SMILES notation for 3-but-3-enyl-1-[3-[(2R)-2-(cyclohexylmethyl)-3-[(2-methylpropan-2-yl)oxy]but-3-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidenenon-8-ene-1,5-dione?
The canonical SMILES for 3-but-3-enyl-1-[3-[(2R)-2-(cyclohexylmethyl)-3-[(2-methylpropan-2-yl)oxy]but-3-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidenenon-8-ene-1,5-dione is C=CCCC(=O)C(=C)C(CCC=C)CC(=O)C1C(C(=O)[C@H](CC2CCCCC2)C(=C)OC(C)(C)C)CC2C1C2(C)C.
What is the InChIKey of 3-but-3-enyl-1-[3-[(2R)-2-(cyclohexylmethyl)-3-[(2-methylpropan-2-yl)oxy]but-3-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidenenon-8-ene-1,5-dione?
The InChIKey is XHMDSSCGGLOEKL-HMZCHHTBSA-N. The full InChI is InChI=1S/C37H56O4/c1-10-12-19-27(24(3)31(38)20-13-11-2)22-32(39)33-29(23-30-34(33)37(30,8)9)35(40)28(25(4)41-36(5,6)7)21-26-17-15-14-16-18-26/h10-11,26-30,33-34H,1-4,12-23H2,5-9H3/t27?,28-,29?,30?,33?,34?/m1/s1.
What are the key properties of 3-but-3-enyl-1-[3-[(2R)-2-(cyclohexylmethyl)-3-[(2-methylpropan-2-yl)oxy]but-3-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidenenon-8-ene-1,5-dione?
3-but-3-enyl-1-[3-[(2R)-2-(cyclohexylmethyl)-3-[(2-methylpropan-2-yl)oxy]but-3-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidenenon-8-ene-1,5-dione has a molecular weight of 564.85 g/mol, XLogP of 9.01, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-1-[3-[(2R)-2-(cyclohexylmethyl)-3-[(2-methylpropan-2-yl)oxy]but-3-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidenenon-8-ene-1,5-dione is sourced from PubChem (CID 142268412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).