[(E)-6-chloro-2-methylhex-4-en-3-yl] prop-2-ynoate

C10H13ClO2 — CID 14945386

IUPAC[(E)-6-chloro-2-methylhex-4-en-3-yl] prop-2-ynoate
SMILESC#CC(=O)OC(/C=C/CCl)C(C)C
InChIInChI=1S/C10H13ClO2/c1-4-10(12)13-9(8(2)3)6-5-7-11/h1,5-6,8-9H,7H2,2-3H3/b6-5+
InChIKeySSNADXZHYAPVHU-AATRIKPKSA-N
MW200.66 g/mol
LogP1.98
Rot. Bonds4

About [(E)-6-chloro-2-methylhex-4-en-3-yl] prop-2-ynoate

[(E)-6-chloro-2-methylhex-4-en-3-yl] prop-2-ynoate (PubChem CID 14945386) has the molecular formula C10H13ClO2 and a molecular weight of 200.66 g/mol. Its IUPAC name is [(E)-6-chloro-2-methylhex-4-en-3-yl] prop-2-ynoate.

Molecular Properties

Compound Name[(E)-6-chloro-2-methylhex-4-en-3-yl] prop-2-ynoate
PubChem CID14945386
Molecular FormulaC10H13ClO2
Molecular Weight200.66 g/mol
Exact Mass200.06
IUPAC Name[(E)-6-chloro-2-methylhex-4-en-3-yl] prop-2-ynoate
SMILESC#CC(=O)OC(/C=C/CCl)C(C)C
InChIInChI=1S/C10H13ClO2/c1-4-10(12)13-9(8(2)3)6-5-7-11/h1,5-6,8-9H,7H2,2-3H3/b6-5+
InChIKeySSNADXZHYAPVHU-AATRIKPKSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.66
LogP ≤ 51.98
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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Related Compounds

[(E)-5-chlorohex-3-en-2-yl] acetate
CID 12936432
[(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
[(Z)-6-chloro-2-methylhex-4-en-3-yl] but-2-ynoate
CID 14945390
[(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
[(E,2R,5R)-5-chlorohex-3-en-2-yl] acetate
CID 11126812

Frequently Asked Questions

What is the IUPAC name of [(E)-6-chloro-2-methylhex-4-en-3-yl] prop-2-ynoate?
The IUPAC name of [(E)-6-chloro-2-methylhex-4-en-3-yl] prop-2-ynoate (CID 14945386) is [(E)-6-chloro-2-methylhex-4-en-3-yl] prop-2-ynoate.
What is the SMILES notation for [(E)-6-chloro-2-methylhex-4-en-3-yl] prop-2-ynoate?
The canonical SMILES for [(E)-6-chloro-2-methylhex-4-en-3-yl] prop-2-ynoate is C#CC(=O)OC(/C=C/CCl)C(C)C.
What is the InChIKey of [(E)-6-chloro-2-methylhex-4-en-3-yl] prop-2-ynoate?
The InChIKey is SSNADXZHYAPVHU-AATRIKPKSA-N. The full InChI is InChI=1S/C10H13ClO2/c1-4-10(12)13-9(8(2)3)6-5-7-11/h1,5-6,8-9H,7H2,2-3H3/b6-5+.
What are the key properties of [(E)-6-chloro-2-methylhex-4-en-3-yl] prop-2-ynoate?
[(E)-6-chloro-2-methylhex-4-en-3-yl] prop-2-ynoate has a molecular weight of 200.66 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-chloro-2-methylhex-4-en-3-yl] prop-2-ynoate is sourced from PubChem (CID 14945386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).