(E)-6-(5-chlorothiophen-2-yl)hept-5-enoic acid

C11H13ClO2S — CID 82294528

IUPAC(E)-6-(5-chlorothiophen-2-yl)hept-5-enoic acid
SMILESC/C(=C\CCCC(=O)O)c1ccc(Cl)s1
InChIInChI=1S/C11H13ClO2S/c1-8(4-2-3-5-11(13)14)9-6-7-10(12)15-9/h4,6-7H,2-3,5H2,1H3,(H,13,14)/b8-4+
InChIKeyXYIRGOZPLCJULY-XBXARRHUSA-N
MW244.74 g/mol
LogP4.06
Rot. Bonds5

About (E)-6-(5-chlorothiophen-2-yl)hept-5-enoic acid

(E)-6-(5-chlorothiophen-2-yl)hept-5-enoic acid (PubChem CID 82294528) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is (E)-6-(5-chlorothiophen-2-yl)hept-5-enoic acid.

Molecular Properties

Compound Name(E)-6-(5-chlorothiophen-2-yl)hept-5-enoic acid
PubChem CID82294528
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Name(E)-6-(5-chlorothiophen-2-yl)hept-5-enoic acid
SMILESC/C(=C\CCCC(=O)O)c1ccc(Cl)s1
InChIInChI=1S/C11H13ClO2S/c1-8(4-2-3-5-11(13)14)9-6-7-10(12)15-9/h4,6-7H,2-3,5H2,1H3,(H,13,14)/b8-4+
InChIKeyXYIRGOZPLCJULY-XBXARRHUSA-N
XLogP4.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chlorothiophen-2-yl)pent-2-enoic acid
CID 82048795
(E)-6-(3-chloro-4-methoxyphenyl)hept-5-enoic acid
CID 95472505
methyl (E)-3-(5-chlorothiophen-2-yl)but-2-enoate
CID 11127694
(E)-2-(5-chlorothiophen-2-yl)prop-1-ene-1-sulfonic acid
CID 87716239
(E)-6-(2,4,5-trimethylphenyl)hept-5-enoic acid
CID 82295400
3-[[1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]amino]propanoic acid
CID 112513571
6-(5-chlorothiophen-2-yl)hexanoic acid
CID 43446917
(E)-6-(2-methoxy-5-methylphenyl)hept-5-enoic acid
CID 95458929
N-[1-(5-chlorothiophen-2-yl)ethylideneamino]pentanamide
CID 4604859
3-[(5-chlorothiophene-2-carbonyl)-methylamino]butanoic acid
CID 110836897
3-(N-(5-chlorothiophene-2-carbonyl)-4-methylanilino)propanoic acid
CID 60830591
6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid
CID 54874852

Frequently Asked Questions

What is the IUPAC name of (E)-6-(5-chlorothiophen-2-yl)hept-5-enoic acid?
The IUPAC name of (E)-6-(5-chlorothiophen-2-yl)hept-5-enoic acid (CID 82294528) is (E)-6-(5-chlorothiophen-2-yl)hept-5-enoic acid.
What is the SMILES notation for (E)-6-(5-chlorothiophen-2-yl)hept-5-enoic acid?
The canonical SMILES for (E)-6-(5-chlorothiophen-2-yl)hept-5-enoic acid is C/C(=C\CCCC(=O)O)c1ccc(Cl)s1.
What is the InChIKey of (E)-6-(5-chlorothiophen-2-yl)hept-5-enoic acid?
The InChIKey is XYIRGOZPLCJULY-XBXARRHUSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-8(4-2-3-5-11(13)14)9-6-7-10(12)15-9/h4,6-7H,2-3,5H2,1H3,(H,13,14)/b8-4+.
What are the key properties of (E)-6-(5-chlorothiophen-2-yl)hept-5-enoic acid?
(E)-6-(5-chlorothiophen-2-yl)hept-5-enoic acid has a molecular weight of 244.74 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(5-chlorothiophen-2-yl)hept-5-enoic acid is sourced from PubChem (CID 82294528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).