6-cyclopentyloxy-2-methyl-6-oxohex-2-enoic acid

C12H18O4 — CID 66772643

IUPAC6-cyclopentyloxy-2-methyl-6-oxohex-2-enoic acid
SMILESCC(=CCCC(=O)OC1CCCC1)C(=O)O
InChIInChI=1S/C12H18O4/c1-9(12(14)15)5-4-8-11(13)16-10-6-2-3-7-10/h5,10H,2-4,6-8H2,1H3,(H,14,15)
InChIKeyDEZGJVFZALZCMR-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.28
Rot. Bonds5

About 6-cyclopentyloxy-2-methyl-6-oxohex-2-enoic acid

6-cyclopentyloxy-2-methyl-6-oxohex-2-enoic acid (PubChem CID 66772643) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 6-cyclopentyloxy-2-methyl-6-oxohex-2-enoic acid.

Molecular Properties

Compound Name6-cyclopentyloxy-2-methyl-6-oxohex-2-enoic acid
PubChem CID66772643
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name6-cyclopentyloxy-2-methyl-6-oxohex-2-enoic acid
SMILESCC(=CCCC(=O)OC1CCCC1)C(=O)O
InChIInChI=1S/C12H18O4/c1-9(12(14)15)5-4-8-11(13)16-10-6-2-3-7-10/h5,10H,2-4,6-8H2,1H3,(H,14,15)
InChIKeyDEZGJVFZALZCMR-UHFFFAOYSA-N
XLogP2.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enoic acid
CID 91464497
dicyclohexyl pentanedioate
CID 15593941
cyclohexyl 5-amino-2-methylpent-2-enoate
CID 67259044
2-methyl-6-oxohept-2-enoic acid
CID 85419897
copper;cyclohexyl butanoate
CID 67654151
cyclopentyl 6-bromohexanoate
CID 550489
cyclobutyl 4-bromobutanoate
CID 591081
strontium;cyclohexyl butanoate;hydride
CID 173148532
cyclopentyl 3-(dimethylamino)propanoate
CID 143992011
magnesium;cyclohexyl butanoate;hydride
CID 174620917
cyclopentadecyl 8-bromooctanoate
CID 171623648
potassium;cyclohexyl butanoate;hydride
CID 174359508

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyloxy-2-methyl-6-oxohex-2-enoic acid?
The IUPAC name of 6-cyclopentyloxy-2-methyl-6-oxohex-2-enoic acid (CID 66772643) is 6-cyclopentyloxy-2-methyl-6-oxohex-2-enoic acid.
What is the SMILES notation for 6-cyclopentyloxy-2-methyl-6-oxohex-2-enoic acid?
The canonical SMILES for 6-cyclopentyloxy-2-methyl-6-oxohex-2-enoic acid is CC(=CCCC(=O)OC1CCCC1)C(=O)O.
What is the InChIKey of 6-cyclopentyloxy-2-methyl-6-oxohex-2-enoic acid?
The InChIKey is DEZGJVFZALZCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(12(14)15)5-4-8-11(13)16-10-6-2-3-7-10/h5,10H,2-4,6-8H2,1H3,(H,14,15).
What are the key properties of 6-cyclopentyloxy-2-methyl-6-oxohex-2-enoic acid?
6-cyclopentyloxy-2-methyl-6-oxohex-2-enoic acid has a molecular weight of 226.27 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyloxy-2-methyl-6-oxohex-2-enoic acid is sourced from PubChem (CID 66772643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).