[(2E,4Z)-hexa-2,4-dienyl] (2R)-2-chloropropanoate

C9H13ClO2 — CID 92527031

IUPAC[(2E,4Z)-hexa-2,4-dienyl] (2R)-2-chloropropanoate
SMILESC/C=C\C=C\COC(=O)[C@@H](C)Cl
InChIInChI=1S/C9H13ClO2/c1-3-4-5-6-7-12-9(11)8(2)10/h3-6,8H,7H2,1-2H3/b4-3-,6-5+/t8-/m1/s1
InChIKeyARYKFJXGHJRCRH-ITBUHSSWSA-N
MW188.65 g/mol
LogP2.29
Rot. Bonds4

About [(2E,4Z)-hexa-2,4-dienyl] (2R)-2-chloropropanoate

[(2E,4Z)-hexa-2,4-dienyl] (2R)-2-chloropropanoate (PubChem CID 92527031) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is [(2E,4Z)-hexa-2,4-dienyl] (2R)-2-chloropropanoate.

Molecular Properties

Compound Name[(2E,4Z)-hexa-2,4-dienyl] (2R)-2-chloropropanoate
PubChem CID92527031
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name[(2E,4Z)-hexa-2,4-dienyl] (2R)-2-chloropropanoate
SMILESC/C=C\C=C\COC(=O)[C@@H](C)Cl
InChIInChI=1S/C9H13ClO2/c1-3-4-5-6-7-12-9(11)8(2)10/h3-6,8H,7H2,1-2H3/b4-3-,6-5+/t8-/m1/s1
InChIKeyARYKFJXGHJRCRH-ITBUHSSWSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexa-2,4-dienyl (E)-but-2-enoate
CID 139967113
hexa-2,4-dienyl hexa-2,4-dienoate
CID 90852778
[(2E,4E)-hexa-2,4-dienyl] but-2-ynoate
CID 12715034
4-[(2E,4E)-hexa-2,4-dienoxy]-4-oxobutanoate
CID 18755149
hexa-2,4-dienyl dodecanoate
CID 90722785
but-2-enyl 2-methylbutanoate
CID 3024251
1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate
CID 15247866
[(E)-but-2-enyl] 2,2-dibromoacetate
CID 19833073
hexa-2,4-dienyl 3,4,5-trihydroxybenzoate
CID 91200683
[(E)-hex-3-enyl] 2-chloropropanoate
CID 5463678
propyl (2S)-2-chloropropanoate
CID 40565872
[(2Z,4Z)-hexa-2,4-dienyl] sulfamate
CID 134484581

Frequently Asked Questions

What is the IUPAC name of [(2E,4Z)-hexa-2,4-dienyl] (2R)-2-chloropropanoate?
The IUPAC name of [(2E,4Z)-hexa-2,4-dienyl] (2R)-2-chloropropanoate (CID 92527031) is [(2E,4Z)-hexa-2,4-dienyl] (2R)-2-chloropropanoate.
What is the SMILES notation for [(2E,4Z)-hexa-2,4-dienyl] (2R)-2-chloropropanoate?
The canonical SMILES for [(2E,4Z)-hexa-2,4-dienyl] (2R)-2-chloropropanoate is C/C=C\C=C\COC(=O)[C@@H](C)Cl.
What is the InChIKey of [(2E,4Z)-hexa-2,4-dienyl] (2R)-2-chloropropanoate?
The InChIKey is ARYKFJXGHJRCRH-ITBUHSSWSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-3-4-5-6-7-12-9(11)8(2)10/h3-6,8H,7H2,1-2H3/b4-3-,6-5+/t8-/m1/s1.
What are the key properties of [(2E,4Z)-hexa-2,4-dienyl] (2R)-2-chloropropanoate?
[(2E,4Z)-hexa-2,4-dienyl] (2R)-2-chloropropanoate has a molecular weight of 188.65 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-hexa-2,4-dienyl] (2R)-2-chloropropanoate is sourced from PubChem (CID 92527031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).