[4-methyl-6-[2-(4-oxohex-5-enoxy)ethoxy]hexyl] prop-2-enoate

C18H30O5 — CID 126607033

IUPAC[4-methyl-6-[2-(4-oxohex-5-enoxy)ethoxy]hexyl] prop-2-enoate
SMILESC=CC(=O)CCCOCCOCCC(C)CCCOC(=O)C=C
InChIInChI=1S/C18H30O5/c1-4-17(19)9-7-11-21-14-15-22-13-10-16(3)8-6-12-23-18(20)5-2/h4-5,16H,1-2,6-15H2,3H3
InChIKeyKQLRLOVRFWJPOQ-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.09
Rot. Bonds16

About [4-methyl-6-[2-(4-oxohex-5-enoxy)ethoxy]hexyl] prop-2-enoate

[4-methyl-6-[2-(4-oxohex-5-enoxy)ethoxy]hexyl] prop-2-enoate (PubChem CID 126607033) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is [4-methyl-6-[2-(4-oxohex-5-enoxy)ethoxy]hexyl] prop-2-enoate.

Molecular Properties

Compound Name[4-methyl-6-[2-(4-oxohex-5-enoxy)ethoxy]hexyl] prop-2-enoate
PubChem CID126607033
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name[4-methyl-6-[2-(4-oxohex-5-enoxy)ethoxy]hexyl] prop-2-enoate
SMILESC=CC(=O)CCCOCCOCCC(C)CCCOC(=O)C=C
InChIInChI=1S/C18H30O5/c1-4-17(19)9-7-11-21-14-15-22-13-10-16(3)8-6-12-23-18(20)5-2/h4-5,16H,1-2,6-15H2,3H3
InChIKeyKQLRLOVRFWJPOQ-UHFFFAOYSA-N
XLogP3.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-6-[2-(4-oxohex-5-enoxy)ethoxy]hexyl] prop-2-enoate?
The IUPAC name of [4-methyl-6-[2-(4-oxohex-5-enoxy)ethoxy]hexyl] prop-2-enoate (CID 126607033) is [4-methyl-6-[2-(4-oxohex-5-enoxy)ethoxy]hexyl] prop-2-enoate.
What is the SMILES notation for [4-methyl-6-[2-(4-oxohex-5-enoxy)ethoxy]hexyl] prop-2-enoate?
The canonical SMILES for [4-methyl-6-[2-(4-oxohex-5-enoxy)ethoxy]hexyl] prop-2-enoate is C=CC(=O)CCCOCCOCCC(C)CCCOC(=O)C=C.
What is the InChIKey of [4-methyl-6-[2-(4-oxohex-5-enoxy)ethoxy]hexyl] prop-2-enoate?
The InChIKey is KQLRLOVRFWJPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-4-17(19)9-7-11-21-14-15-22-13-10-16(3)8-6-12-23-18(20)5-2/h4-5,16H,1-2,6-15H2,3H3.
What are the key properties of [4-methyl-6-[2-(4-oxohex-5-enoxy)ethoxy]hexyl] prop-2-enoate?
[4-methyl-6-[2-(4-oxohex-5-enoxy)ethoxy]hexyl] prop-2-enoate has a molecular weight of 326.43 g/mol, XLogP of 3.09, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-6-[2-(4-oxohex-5-enoxy)ethoxy]hexyl] prop-2-enoate is sourced from PubChem (CID 126607033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).