4-methyl-2-[(4S)-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-3-oxocyclopenten-1-yl]oxypentanal

C21H32O4 — CID 137473684

IUPAC4-methyl-2-[(4S)-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-3-oxocyclopenten-1-yl]oxypentanal
SMILESCC(C)=CC[C@H]1CC(OC(C=O)CC(C)C)=C(C(=O)CC(C)C)C1=O
InChIInChI=1S/C21H32O4/c1-13(2)7-8-16-11-19(25-17(12-22)9-14(3)4)20(21(16)24)18(23)10-15(5)6/h7,12,14-17H,8-11H2,1-6H3/t16-,17?/m0/s1
InChIKeyDNWQCQRNHQOYCW-BHWOMJMDSA-N
MW348.48 g/mol
LogP4.43
Rot. Bonds10

About 4-methyl-2-[(4S)-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-3-oxocyclopenten-1-yl]oxypentanal

4-methyl-2-[(4S)-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-3-oxocyclopenten-1-yl]oxypentanal (PubChem CID 137473684) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 4-methyl-2-[(4S)-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-3-oxocyclopenten-1-yl]oxypentanal.

Molecular Properties

Compound Name4-methyl-2-[(4S)-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-3-oxocyclopenten-1-yl]oxypentanal
PubChem CID137473684
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name4-methyl-2-[(4S)-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-3-oxocyclopenten-1-yl]oxypentanal
SMILESCC(C)=CC[C@H]1CC(OC(C=O)CC(C)C)=C(C(=O)CC(C)C)C1=O
InChIInChI=1S/C21H32O4/c1-13(2)7-8-16-11-19(25-17(12-22)9-14(3)4)20(21(16)24)18(23)10-15(5)6/h7,12,14-17H,8-11H2,1-6H3/t16-,17?/m0/s1
InChIKeyDNWQCQRNHQOYCW-BHWOMJMDSA-N
XLogP4.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.43
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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Related Compounds

(4S)-3-hydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 126495370
2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 91415456
(4R,5R)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 101306745
5-hydroxy-4-(3-methylbutanoyl)-2,6,6-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 51397980
(2S,6R)-5,6-dihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 162928425
(4R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
CID 11451307
(4S,5R)-4-hydroxy-3-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
CID 46240012
(4S,5R)-3,4-dihydroxy-4-(5-hydroxy-4-methylpent-3-enyl)-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 66809583
3-hydroxy-5-methyl-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 67656614
3-methyl-1-[2,4,5-trihydroxy-3,6-bis(3-methylbut-2-enyl)phenyl]butan-1-one
CID 15489188
trans-(2S,5S)-5-methyl-2-(3-methylbut-2-enyl)cyclohexan-1-one
CID 122382640
CID 156665828
CID 156665828

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4S)-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-3-oxocyclopenten-1-yl]oxypentanal?
The IUPAC name of 4-methyl-2-[(4S)-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-3-oxocyclopenten-1-yl]oxypentanal (CID 137473684) is 4-methyl-2-[(4S)-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-3-oxocyclopenten-1-yl]oxypentanal.
What is the SMILES notation for 4-methyl-2-[(4S)-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-3-oxocyclopenten-1-yl]oxypentanal?
The canonical SMILES for 4-methyl-2-[(4S)-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-3-oxocyclopenten-1-yl]oxypentanal is CC(C)=CC[C@H]1CC(OC(C=O)CC(C)C)=C(C(=O)CC(C)C)C1=O.
What is the InChIKey of 4-methyl-2-[(4S)-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-3-oxocyclopenten-1-yl]oxypentanal?
The InChIKey is DNWQCQRNHQOYCW-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H32O4/c1-13(2)7-8-16-11-19(25-17(12-22)9-14(3)4)20(21(16)24)18(23)10-15(5)6/h7,12,14-17H,8-11H2,1-6H3/t16-,17?/m0/s1.
What are the key properties of 4-methyl-2-[(4S)-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-3-oxocyclopenten-1-yl]oxypentanal?
4-methyl-2-[(4S)-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-3-oxocyclopenten-1-yl]oxypentanal has a molecular weight of 348.48 g/mol, XLogP of 4.43, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4S)-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-3-oxocyclopenten-1-yl]oxypentanal is sourced from PubChem (CID 137473684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).