methane;bis((Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid)

C41H60O6 — CID 160562187

IUPACmethane;bis((Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid)
SMILESC.CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O.CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/2C20H28O3.CH4/c2*1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23;/h2*6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23);1H4/b2*9-7-,10-6+,18-13+;/t2*17-;/m00./s1
InChIKeyQZLPHQOLCYEFLS-WWZRBCNKSA-N
MW648.92 g/mol
LogP10.65
Rot. Bonds22

About methane;bis((Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid)

methane;bis((Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid) (PubChem CID 160562187) has the molecular formula C41H60O6 and a molecular weight of 648.92 g/mol. Its IUPAC name is methane;bis((Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid).

Molecular Properties

Compound Namemethane;bis((Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid)
PubChem CID160562187
Molecular FormulaC41H60O6
Molecular Weight648.92 g/mol
Exact Mass648.44
IUPAC Namemethane;bis((Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid)
SMILESC.CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O.CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/2C20H28O3.CH4/c2*1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23;/h2*6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23);1H4/b2*9-7-,10-6+,18-13+;/t2*17-;/m00./s1
InChIKeyQZLPHQOLCYEFLS-WWZRBCNKSA-N
XLogP10.65
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.92
LogP ≤ 510.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butane;ethane;(5E)-5-[(E)-oct-2-enylidene]-4-[(E)-7-oxooct-2-enyl]cyclopent-2-en-1-one
CID 142538805
(4S,5E)-4-[(Z)-hept-2-enyl]-5-[(E)-hept-2-enylidene]cyclopent-2-en-1-one
CID 58060828
(5E)-4-[(E)-7-methyloct-2-enyl]-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one
CID 58657859
(4S,5E)-5-[(2E,5Z)-10-hydroxydeca-2,5-dienylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4S,5E)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(2E,5Z)-octa-2,5-dienylidene]cyclopent-2-en-1-one;(Z)-7-[(1S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid;(4S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-prop-2-enylcyclopent-2-en-1-one
CID 157196073
(E)-7-[(5Z)-5-(3-hydroxyoctylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 5353560
7-[(1S,5E)-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 134689039
(Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid
CID 5283052
(Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 71497989
7-[(1R,2R)-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 71446729
(4S,5E)-4-methyl-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one
CID 89313735
7-[5-(3-hydroxyoct-5-ynylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 123335441
(7Z)-7-(2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid
CID 70406047

Frequently Asked Questions

What is the IUPAC name of methane;bis((Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid)?
The IUPAC name of methane;bis((Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid) (CID 160562187) is methane;bis((Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid).
What is the SMILES notation for methane;bis((Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid)?
The canonical SMILES for methane;bis((Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid) is C.CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O.CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of methane;bis((Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid)?
The InChIKey is QZLPHQOLCYEFLS-WWZRBCNKSA-N. The full InChI is InChI=1S/2C20H28O3.CH4/c2*1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23;/h2*6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23);1H4/b2*9-7-,10-6+,18-13+;/t2*17-;/m00./s1.
What are the key properties of methane;bis((Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid)?
methane;bis((Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid) has a molecular weight of 648.92 g/mol, XLogP of 10.65, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;bis((Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid) is sourced from PubChem (CID 160562187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).