1-chloropentane;(E)-4-methoxy-4-oxobut-2-enoic acid

C10H17ClO4 — CID 174296166

IUPAC1-chloropentane;(E)-4-methoxy-4-oxobut-2-enoic acid
SMILESCCCCCCl.COC(=O)/C=C/C(=O)O
InChIInChI=1S/C5H11Cl.C5H6O4/c1-2-3-4-5-6;1-9-5(8)3-2-4(6)7/h2-5H2,1H3;2-3H,1H3,(H,6,7)/b;3-2+
InChIKeyRRYFCEDAYAAIRZ-ZPYUXNTASA-N
MW236.69 g/mol
LogP2.22
Rot. Bonds5

About 1-chloropentane;(E)-4-methoxy-4-oxobut-2-enoic acid

1-chloropentane;(E)-4-methoxy-4-oxobut-2-enoic acid (PubChem CID 174296166) has the molecular formula C10H17ClO4 and a molecular weight of 236.69 g/mol. Its IUPAC name is 1-chloropentane;(E)-4-methoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name1-chloropentane;(E)-4-methoxy-4-oxobut-2-enoic acid
PubChem CID174296166
Molecular FormulaC10H17ClO4
Molecular Weight236.69 g/mol
Exact Mass236.08
IUPAC Name1-chloropentane;(E)-4-methoxy-4-oxobut-2-enoic acid
SMILESCCCCCCl.COC(=O)/C=C/C(=O)O
InChIInChI=1S/C5H11Cl.C5H6O4/c1-2-3-4-5-6;1-9-5(8)3-2-4(6)7/h2-5H2,1H3;2-3H,1H3,(H,6,7)/b;3-2+
InChIKeyRRYFCEDAYAAIRZ-ZPYUXNTASA-N
XLogP2.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.69
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
4-O-(10-chlorodecyl) 1-O-decyl (E)-but-2-enedioate
CID 91692571
4-O-(8-chlorooctyl) 1-O-dodecyl (E)-but-2-enedioate
CID 91694755
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
ethene;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 87864745
icosa-2,4-dienoic acid;methyl icosa-2,4-dienoate
CID 173065923
but-2-enedioic acid;undecane
CID 157202832
1-O-butyl 4-O-(6-chlorohexyl) (E)-but-2-enedioate
CID 91709936
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297

Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;(E)-4-methoxy-4-oxobut-2-enoic acid?
The IUPAC name of 1-chloropentane;(E)-4-methoxy-4-oxobut-2-enoic acid (CID 174296166) is 1-chloropentane;(E)-4-methoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 1-chloropentane;(E)-4-methoxy-4-oxobut-2-enoic acid?
The canonical SMILES for 1-chloropentane;(E)-4-methoxy-4-oxobut-2-enoic acid is CCCCCCl.COC(=O)/C=C/C(=O)O.
What is the InChIKey of 1-chloropentane;(E)-4-methoxy-4-oxobut-2-enoic acid?
The InChIKey is RRYFCEDAYAAIRZ-ZPYUXNTASA-N. The full InChI is InChI=1S/C5H11Cl.C5H6O4/c1-2-3-4-5-6;1-9-5(8)3-2-4(6)7/h2-5H2,1H3;2-3H,1H3,(H,6,7)/b;3-2+.
What are the key properties of 1-chloropentane;(E)-4-methoxy-4-oxobut-2-enoic acid?
1-chloropentane;(E)-4-methoxy-4-oxobut-2-enoic acid has a molecular weight of 236.69 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;(E)-4-methoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 174296166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).