(E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid

C10H14O4 — CID 67065086

IUPAC(E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid
SMILESCC1(OC(=O)/C=C/C(=O)O)CCCC1
InChIInChI=1S/C10H14O4/c1-10(6-2-3-7-10)14-9(13)5-4-8(11)12/h4-5H,2-3,6-7H2,1H3,(H,11,12)/b5-4+
InChIKeyYXVCXHNQDCQCPE-SNAWJCMRSA-N
MW198.22 g/mol
LogP1.50
Rot. Bonds3

About (E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid

(E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid (PubChem CID 67065086) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid
PubChem CID67065086
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid
SMILESCC1(OC(=O)/C=C/C(=O)O)CCCC1
InChIInChI=1S/C10H14O4/c1-10(6-2-3-7-10)14-9(13)5-4-8(11)12/h4-5H,2-3,6-7H2,1H3,(H,11,12)/b5-4+
InChIKeyYXVCXHNQDCQCPE-SNAWJCMRSA-N
XLogP1.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.50
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

(E)-4-(1-methylcyclobutyl)oxy-4-oxobut-2-enoic acid
CID 162734054
4-(1-ethylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 54551047
(E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 19864028
(E)-4-(1-butan-2-ylcyclopentyl)oxy-4-oxobut-2-enoic acid
CID 70275368
2,2-dimethyl-3-[(Z)-3-(1-methylcyclobutyl)oxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 70523346
bis(1-methylcyclohexyl) oxalate
CID 154101354
4-oxo-4-(1-propylcyclopropyl)oxybut-2-enoic acid
CID 54213004
(E)-4-(1-ethenylcyclopropyl)oxy-4-oxobut-2-enoic acid
CID 67502750
3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid
CID 170442705
(Z)-4-oxo-4-[1-propan-2-yl-2-(trifluoromethyl)cyclopentyl]oxybut-2-enoic acid
CID 139640290
(E)-4-(1-tert-butyl-4-hydroxycyclohexyl)oxy-4-oxobut-2-enoic acid
CID 150892803
(1-methylcyclobutyl) acetate
CID 13396130

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid (CID 67065086) is (E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid is CC1(OC(=O)/C=C/C(=O)O)CCCC1.
What is the InChIKey of (E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid?
The InChIKey is YXVCXHNQDCQCPE-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H14O4/c1-10(6-2-3-7-10)14-9(13)5-4-8(11)12/h4-5H,2-3,6-7H2,1H3,(H,11,12)/b5-4+.
What are the key properties of (E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid?
(E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid has a molecular weight of 198.22 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-methylcyclopentyl)oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 67065086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).