(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

C30H44O3 — CID 158381153

IUPAC(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
SMILESC=CC[C@H]1C=CC(=O)/C1=C/C=C/CCCCC.CCCCC/C=C/C=O.C[C@H]1C=CC(=O)C1
InChIInChI=1S/C16H22O.C8H14O.C6H8O/c1-3-5-6-7-8-9-11-15-14(10-4-2)12-13-16(15)17;1-2-3-4-5-6-7-8-9;1-5-2-3-6(7)4-5/h4,8-9,11-14H,2-3,5-7,10H2,1H3;6-8H,2-5H2,1H3;2-3,5H,4H2,1H3/b9-8+,15-11+;7-6+;/t14-;;5-/m0.0/s1
InChIKeyGVUPICJPTYIDJT-QKRHFOCGSA-N
MW452.68 g/mol
LogP7.85
Rot. Bonds12

About (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

(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 (PubChem CID 158381153) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158381153
Molecular FormulaC30H44O3
Molecular Weight452.68 g/mol
Exact Mass452.33
IUPAC Name(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
SMILESC=CC[C@H]1C=CC(=O)/C1=C/C=C/CCCCC.CCCCC/C=C/C=O.C[C@H]1C=CC(=O)C1
InChIInChI=1S/C16H22O.C8H14O.C6H8O/c1-3-5-6-7-8-9-11-15-14(10-4-2)12-13-16(15)17;1-2-3-4-5-6-7-8-9;1-5-2-3-6(7)4-5/h4,8-9,11-14H,2-3,5-7,10H2,1H3;6-8H,2-5H2,1H3;2-3,5H,4H2,1H3/b9-8+,15-11+;7-6+;/t14-;;5-/m0.0/s1
InChIKeyGVUPICJPTYIDJT-QKRHFOCGSA-N
XLogP7.85
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
methane;bis((Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid)
CID 160562187
butane;ethane;(5E)-5-[(E)-oct-2-enylidene]-4-[(E)-7-oxooct-2-enyl]cyclopent-2-en-1-one
CID 142538805
(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)-non-2-enal
CID 160680674
(E)-non-2-enal
CID 5283335
(E)-dec-2-enal
CID 5283345
dodec-2-enal;(E)-hex-2-enal
CID 159709120
pentadeca-2,7-dienal
CID 140791013
(4S,5E)-5-[(Z,3S)-3-fluorooct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one
CID 144818193

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[C@H]1C=CC(=O)/C1=C/C=C/CCCCC.CCCCC/C=C/C=O.C[C@H]1C=CC(=O)C1.
What is the InChIKey of (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?
The InChIKey is GVUPICJPTYIDJT-QKRHFOCGSA-N. The full InChI is InChI=1S/C16H22O.C8H14O.C6H8O/c1-3-5-6-7-8-9-11-15-14(10-4-2)12-13-16(15)17;1-2-3-4-5-6-7-8-9;1-5-2-3-6(7)4-5/h4,8-9,11-14H,2-3,5-7,10H2,1H3;6-8H,2-5H2,1H3;2-3,5H,4H2,1H3/b9-8+,15-11+;7-6+;/t14-;;5-/m0.0/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.68 g/mol, XLogP of 7.85, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158381153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).