(2E,4E)-5-carbonochloridoyl-2-ethenylhepta-2,4,6-trienoic acid

C10H9ClO3 — CID 170252954

IUPAC(2E,4E)-5-carbonochloridoyl-2-ethenylhepta-2,4,6-trienoic acid
SMILESC=C/C(=C\C=C(/C=C)C(=O)Cl)C(=O)O
InChIInChI=1S/C10H9ClO3/c1-3-7(9(11)12)5-6-8(4-2)10(13)14/h3-6H,1-2H2,(H,13,14)/b7-5+,8-6+
InChIKeyHUBCQEFRWPTSLS-KQQUZDAGSA-N
MW212.63 g/mol
LogP2.06
Rot. Bonds5

About (2E,4E)-5-carbonochloridoyl-2-ethenylhepta-2,4,6-trienoic acid

(2E,4E)-5-carbonochloridoyl-2-ethenylhepta-2,4,6-trienoic acid (PubChem CID 170252954) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is (2E,4E)-5-carbonochloridoyl-2-ethenylhepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-carbonochloridoyl-2-ethenylhepta-2,4,6-trienoic acid
PubChem CID170252954
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name(2E,4E)-5-carbonochloridoyl-2-ethenylhepta-2,4,6-trienoic acid
SMILESC=C/C(=C\C=C(/C=C)C(=O)Cl)C(=O)O
InChIInChI=1S/C10H9ClO3/c1-3-7(9(11)12)5-6-8(4-2)10(13)14/h3-6H,1-2H2,(H,13,14)/b7-5+,8-6+
InChIKeyHUBCQEFRWPTSLS-KQQUZDAGSA-N
XLogP2.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-5-amino-5-chloro-2-ethenylpenta-2,4-dienoyl chloride
CID 89265200
(2E,4Z)-2-ethenylhepta-2,4,6-trienoic acid
CID 129259251
(2E,4Z)-2-ethenyl-5-(methylamino)hexa-2,4-dienoic acid
CID 166647606
(2E,4Z)-5-amino-2-ethenylpenta-2,4-dienoic acid
CID 87631793
(2E,4E)-5-borono-2-ethenylpenta-2,4-dienoic acid
CID 145124171
2-ethenylbut-2-enedioic acid
CID 54086749
(2E,4Z)-5-bromo-2-ethenyl-6-hydrazinylhexa-2,4-dienoic acid
CID 131970548
carbonochloridic acid;prop-2-enoic acid
CID 159375670
prop-2-enoyl chloride
CID 23168843
(2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid
CID 144874397
tert-butyl acetate;(2E)-2-ethenylpenta-2,4-dienoic acid
CID 143820914
(2E)-2-ethenylpenta-2,4-dienethioic S-acid
CID 142851404

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-carbonochloridoyl-2-ethenylhepta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E)-5-carbonochloridoyl-2-ethenylhepta-2,4,6-trienoic acid (CID 170252954) is (2E,4E)-5-carbonochloridoyl-2-ethenylhepta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E)-5-carbonochloridoyl-2-ethenylhepta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E)-5-carbonochloridoyl-2-ethenylhepta-2,4,6-trienoic acid is C=C/C(=C\C=C(/C=C)C(=O)Cl)C(=O)O.
What is the InChIKey of (2E,4E)-5-carbonochloridoyl-2-ethenylhepta-2,4,6-trienoic acid?
The InChIKey is HUBCQEFRWPTSLS-KQQUZDAGSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-3-7(9(11)12)5-6-8(4-2)10(13)14/h3-6H,1-2H2,(H,13,14)/b7-5+,8-6+.
What are the key properties of (2E,4E)-5-carbonochloridoyl-2-ethenylhepta-2,4,6-trienoic acid?
(2E,4E)-5-carbonochloridoyl-2-ethenylhepta-2,4,6-trienoic acid has a molecular weight of 212.63 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-carbonochloridoyl-2-ethenylhepta-2,4,6-trienoic acid is sourced from PubChem (CID 170252954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).