[(E,2R,5R)-5-chlorohex-3-en-2-yl] acetate

C8H13ClO2 — CID 11126812

IUPAC[(E,2R,5R)-5-chlorohex-3-en-2-yl] acetate
SMILESCC(=O)O[C@H](C)/C=C/[C@@H](C)Cl
InChIInChI=1S/C8H13ClO2/c1-6(9)4-5-7(2)11-8(3)10/h4-7H,1-3H3/b5-4+/t6-,7-/m1/s1
InChIKeyPOASEEHBAUVAMV-XIMOZBJHSA-N
MW176.64 g/mol
LogP2.12
Rot. Bonds3

About [(E,2R,5R)-5-chlorohex-3-en-2-yl] acetate

[(E,2R,5R)-5-chlorohex-3-en-2-yl] acetate (PubChem CID 11126812) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is [(E,2R,5R)-5-chlorohex-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2R,5R)-5-chlorohex-3-en-2-yl] acetate
PubChem CID11126812
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name[(E,2R,5R)-5-chlorohex-3-en-2-yl] acetate
SMILESCC(=O)O[C@H](C)/C=C/[C@@H](C)Cl
InChIInChI=1S/C8H13ClO2/c1-6(9)4-5-7(2)11-8(3)10/h4-7H,1-3H3/b5-4+/t6-,7-/m1/s1
InChIKeyPOASEEHBAUVAMV-XIMOZBJHSA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(e)-Pent-3-en-2-yl acetate
CID 10953522
[(E)-hex-4-en-3-yl] acetate
CID 12015313
[(E,2S)-pent-3-en-2-yl] acetate
CID 10953523
[(E)-hept-3-en-5-yn-2-yl] acetate
CID 10820750
[(E)-5-chloro-4-methylpent-3-en-2-yl] acetate
CID 12538455
[(3E,5E)-hepta-3,5-dien-2-yl] acetate
CID 12755488
[(3E,5Z)-hepta-3,5-dien-2-yl] acetate
CID 12755489
[(E)-5-chloropent-3-en-2-yl] acetate
CID 12936429
[(E)-5-chlorohex-3-en-2-yl] acetate
CID 12936432
[(E)-6-chloro-2-methylhex-4-en-3-yl] prop-2-ynoate
CID 14945386
[(E)-5-chloropent-3-en-2-yl] but-2-ynoate
CID 14945387
[(3E)-hexa-3,5-dien-2-yl] acetate
CID 10997114

Frequently Asked Questions

What is the IUPAC name of [(E,2R,5R)-5-chlorohex-3-en-2-yl] acetate?
The IUPAC name of [(E,2R,5R)-5-chlorohex-3-en-2-yl] acetate (CID 11126812) is [(E,2R,5R)-5-chlorohex-3-en-2-yl] acetate.
What is the SMILES notation for [(E,2R,5R)-5-chlorohex-3-en-2-yl] acetate?
The canonical SMILES for [(E,2R,5R)-5-chlorohex-3-en-2-yl] acetate is CC(=O)O[C@H](C)/C=C/[C@@H](C)Cl.
What is the InChIKey of [(E,2R,5R)-5-chlorohex-3-en-2-yl] acetate?
The InChIKey is POASEEHBAUVAMV-XIMOZBJHSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-6(9)4-5-7(2)11-8(3)10/h4-7H,1-3H3/b5-4+/t6-,7-/m1/s1.
What are the key properties of [(E,2R,5R)-5-chlorohex-3-en-2-yl] acetate?
[(E,2R,5R)-5-chlorohex-3-en-2-yl] acetate has a molecular weight of 176.64 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,5R)-5-chlorohex-3-en-2-yl] acetate is sourced from PubChem (CID 11126812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).