[(Z)-6-chloro-2-methylhex-4-en-3-yl] but-2-ynoate

C11H15ClO2 — CID 14945390

IUPAC[(Z)-6-chloro-2-methylhex-4-en-3-yl] but-2-ynoate
SMILESCC#CC(=O)OC(/C=C\CCl)C(C)C
InChIInChI=1S/C11H15ClO2/c1-4-6-11(13)14-10(9(2)3)7-5-8-12/h5,7,9-10H,8H2,1-3H3/b7-5-
InChIKeyMMJCSUNYNRJMGT-ALCCZGGFSA-N
MW214.69 g/mol
LogP2.37
Rot. Bonds4

About [(Z)-6-chloro-2-methylhex-4-en-3-yl] but-2-ynoate

[(Z)-6-chloro-2-methylhex-4-en-3-yl] but-2-ynoate (PubChem CID 14945390) has the molecular formula C11H15ClO2 and a molecular weight of 214.69 g/mol. Its IUPAC name is [(Z)-6-chloro-2-methylhex-4-en-3-yl] but-2-ynoate.

Molecular Properties

Compound Name[(Z)-6-chloro-2-methylhex-4-en-3-yl] but-2-ynoate
PubChem CID14945390
Molecular FormulaC11H15ClO2
Molecular Weight214.69 g/mol
Exact Mass214.08
IUPAC Name[(Z)-6-chloro-2-methylhex-4-en-3-yl] but-2-ynoate
SMILESCC#CC(=O)OC(/C=C\CCl)C(C)C
InChIInChI=1S/C11H15ClO2/c1-4-6-11(13)14-10(9(2)3)7-5-8-12/h5,7,9-10H,8H2,1-3H3/b7-5-
InChIKeyMMJCSUNYNRJMGT-ALCCZGGFSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.69
LogP ≤ 52.37
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'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[(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
[(E,2S,5S)-5-chlorohex-3-en-2-yl] acetate
CID 12936431
[(Z)-5-chloropent-3-en-2-yl] prop-2-ynoate
CID 14945383
[(E)-5-chloropent-3-en-2-yl] prop-2-ynoate
CID 14945384
[(E,2S,5R)-5-chlorohex-3-en-2-yl] acetate
CID 134888708
1-Chlorotridec-3-en-5,7,9,11-tetrayn-2-yl acetate
CID 163077495
[(Z)-6-chloro-2-methylhex-4-en-3-yl] prop-2-ynoate
CID 14945385
[(E)-8-chloro-2-methyloct-4-en-3-yl] acetate
CID 22625126
(8-Chloro-2-methyloct-4-en-3-yl) acetate
CID 73990175

Frequently Asked Questions

What is the IUPAC name of [(Z)-6-chloro-2-methylhex-4-en-3-yl] but-2-ynoate?
The IUPAC name of [(Z)-6-chloro-2-methylhex-4-en-3-yl] but-2-ynoate (CID 14945390) is [(Z)-6-chloro-2-methylhex-4-en-3-yl] but-2-ynoate.
What is the SMILES notation for [(Z)-6-chloro-2-methylhex-4-en-3-yl] but-2-ynoate?
The canonical SMILES for [(Z)-6-chloro-2-methylhex-4-en-3-yl] but-2-ynoate is CC#CC(=O)OC(/C=C\CCl)C(C)C.
What is the InChIKey of [(Z)-6-chloro-2-methylhex-4-en-3-yl] but-2-ynoate?
The InChIKey is MMJCSUNYNRJMGT-ALCCZGGFSA-N. The full InChI is InChI=1S/C11H15ClO2/c1-4-6-11(13)14-10(9(2)3)7-5-8-12/h5,7,9-10H,8H2,1-3H3/b7-5-.
What are the key properties of [(Z)-6-chloro-2-methylhex-4-en-3-yl] but-2-ynoate?
[(Z)-6-chloro-2-methylhex-4-en-3-yl] but-2-ynoate has a molecular weight of 214.69 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-6-chloro-2-methylhex-4-en-3-yl] but-2-ynoate is sourced from PubChem (CID 14945390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).