[(1E)-buta-1,3-dienyl] 5-chloropentanoate

C9H13ClO2 — CID 172553907

IUPAC[(1E)-buta-1,3-dienyl] 5-chloropentanoate
SMILESC=C/C=C/OC(=O)CCCCCl
InChIInChI=1S/C9H13ClO2/c1-2-3-8-12-9(11)6-4-5-7-10/h2-3,8H,1,4-7H2/b8-3+
InChIKeyTWQQHJJGUSCVDT-FPYGCLRLSA-N
MW188.65 g/mol
LogP2.64
Rot. Bonds6

About [(1E)-buta-1,3-dienyl] 5-chloropentanoate

[(1E)-buta-1,3-dienyl] 5-chloropentanoate (PubChem CID 172553907) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is [(1E)-buta-1,3-dienyl] 5-chloropentanoate.

Molecular Properties

Compound Name[(1E)-buta-1,3-dienyl] 5-chloropentanoate
PubChem CID172553907
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name[(1E)-buta-1,3-dienyl] 5-chloropentanoate
SMILESC=C/C=C/OC(=O)CCCCCl
InChIInChI=1S/C9H13ClO2/c1-2-3-8-12-9(11)6-4-5-7-10/h2-3,8H,1,4-7H2/b8-3+
InChIKeyTWQQHJJGUSCVDT-FPYGCLRLSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

buta-1,3-dienyl 2-hydroxyacetate
CID 174778577
bis(ethenyl) hexanedioate
CID 19997
ethenyl 3-chloropropanoate
CID 13050129
diformyl octanedioate
CID 22123750
diformyl dodecanedioate
CID 57224405
[(1E)-buta-1,3-dienyl] hydrogen carbonate
CID 102018408
bis(4-chlorobutyl) hexanedioate
CID 21195037
methyl 7-chloroheptanoate
CID 529989
buta-1,3-dienyl carbamate
CID 174727921
bis(but-1-enyl) hexanedioate
CID 154102434
diformyl pentanedioate
CID 57199083
bis(prop-1-enyl) pentanedioate
CID 91189308

Frequently Asked Questions

What is the IUPAC name of [(1E)-buta-1,3-dienyl] 5-chloropentanoate?
The IUPAC name of [(1E)-buta-1,3-dienyl] 5-chloropentanoate (CID 172553907) is [(1E)-buta-1,3-dienyl] 5-chloropentanoate.
What is the SMILES notation for [(1E)-buta-1,3-dienyl] 5-chloropentanoate?
The canonical SMILES for [(1E)-buta-1,3-dienyl] 5-chloropentanoate is C=C/C=C/OC(=O)CCCCCl.
What is the InChIKey of [(1E)-buta-1,3-dienyl] 5-chloropentanoate?
The InChIKey is TWQQHJJGUSCVDT-FPYGCLRLSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-2-3-8-12-9(11)6-4-5-7-10/h2-3,8H,1,4-7H2/b8-3+.
What are the key properties of [(1E)-buta-1,3-dienyl] 5-chloropentanoate?
[(1E)-buta-1,3-dienyl] 5-chloropentanoate has a molecular weight of 188.65 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-buta-1,3-dienyl] 5-chloropentanoate is sourced from PubChem (CID 172553907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).