[1-hydroxy-4-(6-methylhepta-2,5-dien-2-yl)-2-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentyl]methyl acetate

C22H32O4 — CID 162902077

IUPAC[1-hydroxy-4-(6-methylhepta-2,5-dien-2-yl)-2-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentyl]methyl acetate
SMILESCC(=O)OCC1(O)CC(C(C)=CCC=C(C)C)CC1C1C(=O)C=CC1C
InChIInChI=1S/C22H32O4/c1-14(2)7-6-8-15(3)18-11-19(21-16(4)9-10-20(21)24)22(25,12-18)13-26-17(5)23/h7-10,16,18-19,21,25H,6,11-13H2,1-5H3
InChIKeyYECAYGFCZGTSLB-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.00
Rot. Bonds6

About [1-hydroxy-4-(6-methylhepta-2,5-dien-2-yl)-2-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentyl]methyl acetate

[1-hydroxy-4-(6-methylhepta-2,5-dien-2-yl)-2-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentyl]methyl acetate (PubChem CID 162902077) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [1-hydroxy-4-(6-methylhepta-2,5-dien-2-yl)-2-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentyl]methyl acetate.

Molecular Properties

Compound Name[1-hydroxy-4-(6-methylhepta-2,5-dien-2-yl)-2-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentyl]methyl acetate
PubChem CID162902077
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[1-hydroxy-4-(6-methylhepta-2,5-dien-2-yl)-2-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentyl]methyl acetate
SMILESCC(=O)OCC1(O)CC(C(C)=CCC=C(C)C)CC1C1C(=O)C=CC1C
InChIInChI=1S/C22H32O4/c1-14(2)7-6-8-15(3)18-11-19(21-16(4)9-10-20(21)24)22(25,12-18)13-26-17(5)23/h7-10,16,18-19,21,25H,6,11-13H2,1-5H3
InChIKeyYECAYGFCZGTSLB-UHFFFAOYSA-N
XLogP4.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
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 [1-hydroxy-4-(6-methylhepta-2,5-dien-2-yl)-2-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentyl]methyl acetate?
The IUPAC name of [1-hydroxy-4-(6-methylhepta-2,5-dien-2-yl)-2-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentyl]methyl acetate (CID 162902077) is [1-hydroxy-4-(6-methylhepta-2,5-dien-2-yl)-2-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentyl]methyl acetate.
What is the SMILES notation for [1-hydroxy-4-(6-methylhepta-2,5-dien-2-yl)-2-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentyl]methyl acetate?
The canonical SMILES for [1-hydroxy-4-(6-methylhepta-2,5-dien-2-yl)-2-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentyl]methyl acetate is CC(=O)OCC1(O)CC(C(C)=CCC=C(C)C)CC1C1C(=O)C=CC1C.
What is the InChIKey of [1-hydroxy-4-(6-methylhepta-2,5-dien-2-yl)-2-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentyl]methyl acetate?
The InChIKey is YECAYGFCZGTSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-14(2)7-6-8-15(3)18-11-19(21-16(4)9-10-20(21)24)22(25,12-18)13-26-17(5)23/h7-10,16,18-19,21,25H,6,11-13H2,1-5H3.
What are the key properties of [1-hydroxy-4-(6-methylhepta-2,5-dien-2-yl)-2-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentyl]methyl acetate?
[1-hydroxy-4-(6-methylhepta-2,5-dien-2-yl)-2-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentyl]methyl acetate has a molecular weight of 360.49 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-4-(6-methylhepta-2,5-dien-2-yl)-2-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentyl]methyl acetate is sourced from PubChem (CID 162902077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).