butane;ethane;(5E)-5-[(E)-oct-2-enylidene]-4-[(E)-7-oxooct-2-enyl]cyclopent-2-en-1-one

C27H46O2 — CID 142538805

IUPACbutane;ethane;(5E)-5-[(E)-oct-2-enylidene]-4-[(E)-7-oxooct-2-enyl]cyclopent-2-en-1-one
SMILESCC.CCCC.CCCCC/C=C/C=C1/C(=O)C=CC1C/C=C/CCCC(C)=O
InChIInChI=1S/C21H30O2.C4H10.C2H6/c1-3-4-5-6-7-12-15-20-19(16-17-21(20)23)14-11-9-8-10-13-18(2)22;1-3-4-2;1-2/h7,9,11-12,15-17,19H,3-6,8,10,13-14H2,1-2H3;3-4H2,1-2H3;1-2H3/b11-9+,12-7+,20-15+;;
InChIKeyLESUFPFTRNSCQN-DCXGCHPPSA-N
MW402.66 g/mol
LogP8.34
Rot. Bonds12

About butane;ethane;(5E)-5-[(E)-oct-2-enylidene]-4-[(E)-7-oxooct-2-enyl]cyclopent-2-en-1-one

butane;ethane;(5E)-5-[(E)-oct-2-enylidene]-4-[(E)-7-oxooct-2-enyl]cyclopent-2-en-1-one (PubChem CID 142538805) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is butane;ethane;(5E)-5-[(E)-oct-2-enylidene]-4-[(E)-7-oxooct-2-enyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Namebutane;ethane;(5E)-5-[(E)-oct-2-enylidene]-4-[(E)-7-oxooct-2-enyl]cyclopent-2-en-1-one
PubChem CID142538805
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Namebutane;ethane;(5E)-5-[(E)-oct-2-enylidene]-4-[(E)-7-oxooct-2-enyl]cyclopent-2-en-1-one
SMILESCC.CCCC.CCCCC/C=C/C=C1/C(=O)C=CC1C/C=C/CCCC(C)=O
InChIInChI=1S/C21H30O2.C4H10.C2H6/c1-3-4-5-6-7-12-15-20-19(16-17-21(20)23)14-11-9-8-10-13-18(2)22;1-3-4-2;1-2/h7,9,11-12,15-17,19H,3-6,8,10,13-14H2,1-2H3;3-4H2,1-2H3;1-2H3/b11-9+,12-7+,20-15+;;
InChIKeyLESUFPFTRNSCQN-DCXGCHPPSA-N
XLogP8.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze butane;ethane;(5E)-5-[(E)-oct-2-enylidene]-4-[(E)-7-oxooct-2-enyl]cyclopent-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methane;bis((Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid)
CID 160562187
methyl (Z)-7-[(1S,5E)-5-[(E)-dodec-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 101429474
(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)-4-methyl-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one
CID 89313735
(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
heptatriaconta-6,28-dien-2-one
CID 549930
(4R)-4-methylcyclopent-2-en-1-one;(E)-oct-2-enal;(4S,5E)-5-[(E)-oct-2-enylidene]-4-prop-2-enylcyclopent-2-en-1-one
CID 158381153
(Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid
CID 5283052
cyclopropyl (Z)-7-[(5E)-5-[(E)-5-(3-methylphenyl)pent-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 122660120

Frequently Asked Questions

What is the IUPAC name of butane;ethane;(5E)-5-[(E)-oct-2-enylidene]-4-[(E)-7-oxooct-2-enyl]cyclopent-2-en-1-one?
The IUPAC name of butane;ethane;(5E)-5-[(E)-oct-2-enylidene]-4-[(E)-7-oxooct-2-enyl]cyclopent-2-en-1-one (CID 142538805) is butane;ethane;(5E)-5-[(E)-oct-2-enylidene]-4-[(E)-7-oxooct-2-enyl]cyclopent-2-en-1-one.
What is the SMILES notation for butane;ethane;(5E)-5-[(E)-oct-2-enylidene]-4-[(E)-7-oxooct-2-enyl]cyclopent-2-en-1-one?
The canonical SMILES for butane;ethane;(5E)-5-[(E)-oct-2-enylidene]-4-[(E)-7-oxooct-2-enyl]cyclopent-2-en-1-one is CC.CCCC.CCCCC/C=C/C=C1/C(=O)C=CC1C/C=C/CCCC(C)=O.
What is the InChIKey of butane;ethane;(5E)-5-[(E)-oct-2-enylidene]-4-[(E)-7-oxooct-2-enyl]cyclopent-2-en-1-one?
The InChIKey is LESUFPFTRNSCQN-DCXGCHPPSA-N. The full InChI is InChI=1S/C21H30O2.C4H10.C2H6/c1-3-4-5-6-7-12-15-20-19(16-17-21(20)23)14-11-9-8-10-13-18(2)22;1-3-4-2;1-2/h7,9,11-12,15-17,19H,3-6,8,10,13-14H2,1-2H3;3-4H2,1-2H3;1-2H3/b11-9+,12-7+,20-15+;;.
What are the key properties of butane;ethane;(5E)-5-[(E)-oct-2-enylidene]-4-[(E)-7-oxooct-2-enyl]cyclopent-2-en-1-one?
butane;ethane;(5E)-5-[(E)-oct-2-enylidene]-4-[(E)-7-oxooct-2-enyl]cyclopent-2-en-1-one has a molecular weight of 402.66 g/mol, XLogP of 8.34, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;(5E)-5-[(E)-oct-2-enylidene]-4-[(E)-7-oxooct-2-enyl]cyclopent-2-en-1-one is sourced from PubChem (CID 142538805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).