4-methyl-2-[(4S)-4-(3-methylbutyl)-2-(2-methylpropanoyl)-3-oxocyclopenten-1-yl]oxypent-3-enal

C20H30O4 — CID 137473652

IUPAC4-methyl-2-[(4S)-4-(3-methylbutyl)-2-(2-methylpropanoyl)-3-oxocyclopenten-1-yl]oxypent-3-enal
SMILESCC(C)=CC(C=O)OC1=C(C(=O)C(C)C)C(=O)[C@@H](CCC(C)C)C1
InChIInChI=1S/C20H30O4/c1-12(2)7-8-15-10-17(24-16(11-21)9-13(3)4)18(20(15)23)19(22)14(5)6/h9,11-12,14-16H,7-8,10H2,1-6H3/t15-,16?/m0/s1
InChIKeyACPHYDLNRFTIKH-VYRBHSGPSA-N
MW334.46 g/mol
LogP4.04
Rot. Bonds9

About 4-methyl-2-[(4S)-4-(3-methylbutyl)-2-(2-methylpropanoyl)-3-oxocyclopenten-1-yl]oxypent-3-enal

4-methyl-2-[(4S)-4-(3-methylbutyl)-2-(2-methylpropanoyl)-3-oxocyclopenten-1-yl]oxypent-3-enal (PubChem CID 137473652) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-methyl-2-[(4S)-4-(3-methylbutyl)-2-(2-methylpropanoyl)-3-oxocyclopenten-1-yl]oxypent-3-enal.

Molecular Properties

Compound Name4-methyl-2-[(4S)-4-(3-methylbutyl)-2-(2-methylpropanoyl)-3-oxocyclopenten-1-yl]oxypent-3-enal
PubChem CID137473652
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name4-methyl-2-[(4S)-4-(3-methylbutyl)-2-(2-methylpropanoyl)-3-oxocyclopenten-1-yl]oxypent-3-enal
SMILESCC(C)=CC(C=O)OC1=C(C(=O)C(C)C)C(=O)[C@@H](CCC(C)C)C1
InChIInChI=1S/C20H30O4/c1-12(2)7-8-15-10-17(24-16(11-21)9-13(3)4)18(20(15)23)19(22)14(5)6/h9,11-12,14-16H,7-8,10H2,1-6H3/t15-,16?/m0/s1
InChIKeyACPHYDLNRFTIKH-VYRBHSGPSA-N
XLogP4.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4S)-4-(3-methylbutyl)-2-(2-methylpropanoyl)-3-oxocyclopenten-1-yl]oxypent-3-enal?
The IUPAC name of 4-methyl-2-[(4S)-4-(3-methylbutyl)-2-(2-methylpropanoyl)-3-oxocyclopenten-1-yl]oxypent-3-enal (CID 137473652) is 4-methyl-2-[(4S)-4-(3-methylbutyl)-2-(2-methylpropanoyl)-3-oxocyclopenten-1-yl]oxypent-3-enal.
What is the SMILES notation for 4-methyl-2-[(4S)-4-(3-methylbutyl)-2-(2-methylpropanoyl)-3-oxocyclopenten-1-yl]oxypent-3-enal?
The canonical SMILES for 4-methyl-2-[(4S)-4-(3-methylbutyl)-2-(2-methylpropanoyl)-3-oxocyclopenten-1-yl]oxypent-3-enal is CC(C)=CC(C=O)OC1=C(C(=O)C(C)C)C(=O)[C@@H](CCC(C)C)C1.
What is the InChIKey of 4-methyl-2-[(4S)-4-(3-methylbutyl)-2-(2-methylpropanoyl)-3-oxocyclopenten-1-yl]oxypent-3-enal?
The InChIKey is ACPHYDLNRFTIKH-VYRBHSGPSA-N. The full InChI is InChI=1S/C20H30O4/c1-12(2)7-8-15-10-17(24-16(11-21)9-13(3)4)18(20(15)23)19(22)14(5)6/h9,11-12,14-16H,7-8,10H2,1-6H3/t15-,16?/m0/s1.
What are the key properties of 4-methyl-2-[(4S)-4-(3-methylbutyl)-2-(2-methylpropanoyl)-3-oxocyclopenten-1-yl]oxypent-3-enal?
4-methyl-2-[(4S)-4-(3-methylbutyl)-2-(2-methylpropanoyl)-3-oxocyclopenten-1-yl]oxypent-3-enal has a molecular weight of 334.46 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4S)-4-(3-methylbutyl)-2-(2-methylpropanoyl)-3-oxocyclopenten-1-yl]oxypent-3-enal is sourced from PubChem (CID 137473652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).