6-chlorohexyl 2-methylprop-2-enoate

C10H17ClO2 — CID 15153814

IUPAC6-chlorohexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCl
InChIInChI=1S/C10H17ClO2/c1-9(2)10(12)13-8-6-4-3-5-7-11/h1,3-8H2,2H3
InChIKeyVYJSFGVWWBBFBE-UHFFFAOYSA-N
MW204.70 g/mol
LogP2.90
Rot. Bonds7

About 6-chlorohexyl 2-methylprop-2-enoate

6-chlorohexyl 2-methylprop-2-enoate (PubChem CID 15153814) has the molecular formula C10H17ClO2 and a molecular weight of 204.70 g/mol. Its IUPAC name is 6-chlorohexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-chlorohexyl 2-methylprop-2-enoate
PubChem CID15153814
Molecular FormulaC10H17ClO2
Molecular Weight204.70 g/mol
Exact Mass204.09
IUPAC Name6-chlorohexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCl
InChIInChI=1S/C10H17ClO2/c1-9(2)10(12)13-8-6-4-3-5-7-11/h1,3-8H2,2H3
InChIKeyVYJSFGVWWBBFBE-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chlorohexyl 2-methylprop-2-enoate?
The IUPAC name of 6-chlorohexyl 2-methylprop-2-enoate (CID 15153814) is 6-chlorohexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-chlorohexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-chlorohexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCl.
What is the InChIKey of 6-chlorohexyl 2-methylprop-2-enoate?
The InChIKey is VYJSFGVWWBBFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO2/c1-9(2)10(12)13-8-6-4-3-5-7-11/h1,3-8H2,2H3.
What are the key properties of 6-chlorohexyl 2-methylprop-2-enoate?
6-chlorohexyl 2-methylprop-2-enoate has a molecular weight of 204.70 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexyl 2-methylprop-2-enoate is sourced from PubChem (CID 15153814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).