3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropyl)cyclopent-2-en-1-one

C20H30O4 — CID 44566582

IUPAC3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropyl)cyclopent-2-en-1-one
SMILESCC(C)=CCC(=O)C1(O)C(O)=C(CC(C)C)C(=O)C1CC=C(C)C
InChIInChI=1S/C20H30O4/c1-12(2)7-9-16-18(22)15(11-14(5)6)19(23)20(16,24)17(21)10-8-13(3)4/h7-8,14,16,23-24H,9-11H2,1-6H3
InChIKeyHGCDMHAYVCWOSZ-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.06
Rot. Bonds7

About 3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropyl)cyclopent-2-en-1-one

3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropyl)cyclopent-2-en-1-one (PubChem CID 44566582) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropyl)cyclopent-2-en-1-one
PubChem CID44566582
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropyl)cyclopent-2-en-1-one
SMILESCC(C)=CCC(=O)C1(O)C(O)=C(CC(C)C)C(=O)C1CC=C(C)C
InChIInChI=1S/C20H30O4/c1-12(2)7-9-16-18(22)15(11-14(5)6)19(23)20(16,24)17(21)10-8-13(3)4/h7-8,14,16,23-24H,9-11H2,1-6H3
InChIKeyHGCDMHAYVCWOSZ-UHFFFAOYSA-N
XLogP4.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropyl)cyclopent-2-en-1-one?
The IUPAC name of 3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropyl)cyclopent-2-en-1-one (CID 44566582) is 3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropyl)cyclopent-2-en-1-one?
The canonical SMILES for 3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropyl)cyclopent-2-en-1-one is CC(C)=CCC(=O)C1(O)C(O)=C(CC(C)C)C(=O)C1CC=C(C)C.
What is the InChIKey of 3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropyl)cyclopent-2-en-1-one?
The InChIKey is HGCDMHAYVCWOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-12(2)7-9-16-18(22)15(11-14(5)6)19(23)20(16,24)17(21)10-8-13(3)4/h7-8,14,16,23-24H,9-11H2,1-6H3.
What are the key properties of 3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropyl)cyclopent-2-en-1-one?
3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropyl)cyclopent-2-en-1-one has a molecular weight of 334.46 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropyl)cyclopent-2-en-1-one is sourced from PubChem (CID 44566582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).