1-[(E)-2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid

C15H24O5 — CID 139703529

IUPAC1-[(E)-2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid
SMILESCOC/C(=C\C1(C(=O)O)CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H24O5/c1-14(2,3)20-12(16)11(10-19-4)9-15(13(17)18)7-5-6-8-15/h9H,5-8,10H2,1-4H3,(H,17,18)/b11-9+
InChIKeyYUWDXAGIPUCVMW-PKNBQFBNSA-N
MW284.35 g/mol
LogP2.55
Rot. Bonds5

About 1-[(E)-2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid

1-[(E)-2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid (PubChem CID 139703529) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 1-[(E)-2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid
PubChem CID139703529
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name1-[(E)-2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid
SMILESCOC/C(=C\C1(C(=O)O)CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H24O5/c1-14(2,3)20-12(16)11(10-19-4)9-15(13(17)18)7-5-6-8-15/h9H,5-8,10H2,1-4H3,(H,17,18)/b11-9+
InChIKeyYUWDXAGIPUCVMW-PKNBQFBNSA-N
XLogP2.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Penicimonoterpene
CID 46908201
(E)-8-acetyloxy-3-hydroxy-3,7-dimethyloct-6-enoic acid
CID 163036943
2-(2,4-Ditert-butyl-5-oxofuran-2-yl)acetic acid
CID 12277334
sodium 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate
CID 23676793
Ethyl 5-hydroxy-5-methylcyclopentene-1-carboxylate
CID 85636826
tert-butyl (1S)-1-[(E)-3-ethoxy-2-iodo-3-oxoprop-1-enyl]-2-oxocyclopentane-1-carboxylate
CID 101417121
dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate
CID 101442461
2-[3-(1,1-Dimethyl-propyl)-5-oxo-2h-furan-2-yl]acetic acid
CID 102599421
(S)-5-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-4,5-dimethylfuran-2(5H)-one
CID 139598333
dimethyl (Z)-2-(2-ethyl-1-hydroxybutyl)but-2-enedioate
CID 10490481
Tert-butyl 5-(hydroxymethyl)cyclopentene-1-carboxylate
CID 10943457
(E)-1-[2-(tert-butoxycarbonyl)-3-(2-methoxyethoxy)prop-1-enyl]-1-cyclopentanecarboxylic acid
CID 11069968

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(E)-2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid (CID 139703529) is 1-[(E)-2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(E)-2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(E)-2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid is COC/C(=C\C1(C(=O)O)CCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of 1-[(E)-2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid?
The InChIKey is YUWDXAGIPUCVMW-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H24O5/c1-14(2,3)20-12(16)11(10-19-4)9-15(13(17)18)7-5-6-8-15/h9H,5-8,10H2,1-4H3,(H,17,18)/b11-9+.
What are the key properties of 1-[(E)-2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid?
1-[(E)-2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid has a molecular weight of 284.35 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 139703529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).