6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl 2-methylprop-2-enoate

C16H26O3 — CID 87233020

IUPAC6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCC1CCC2OC2C1
InChIInChI=1S/C16H26O3/c1-12(2)16(17)18-10-6-4-3-5-7-13-8-9-14-15(11-13)19-14/h13-15H,1,3-11H2,2H3
InChIKeyJWUFAADKKZKODB-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.62
Rot. Bonds8

About 6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl 2-methylprop-2-enoate

6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl 2-methylprop-2-enoate (PubChem CID 87233020) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl 2-methylprop-2-enoate
PubChem CID87233020
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCC1CCC2OC2C1
InChIInChI=1S/C16H26O3/c1-12(2)16(17)18-10-6-4-3-5-7-13-8-9-14-15(11-13)19-14/h13-15H,1,3-11H2,2H3
InChIKeyJWUFAADKKZKODB-UHFFFAOYSA-N
XLogP3.62
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxycyclohexyl)butyl 2-methylprop-2-enoate
CID 139896779
5-cycloheptylpentyl 2-methylprop-2-enoate
CID 164546531
[3-[methyl(trimethylsilyloxy)silyl]-5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentyl] 2-methylprop-2-enoate
CID 123624034
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159462145
8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl 2-methyl-4-(3-methyloxiran-2-yl)butanoate
CID 89360617
3-(4-propylcyclohexyl)propyl 2-methylprop-2-enoate
CID 59289014
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl prop-2-enoate
CID 160642606
trimethyl-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)butoxy]silane
CID 141284988
bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate
CID 142748785
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
6-[(2S)-2-acetylcyclopropyl]hexyl 2-methylprop-2-enoate
CID 89376003
ethyl 2-methylidene-4-(7-oxabicyclo[4.1.0]heptan-3-yl)butanoate
CID 177481429

Frequently Asked Questions

What is the IUPAC name of 6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl 2-methylprop-2-enoate (CID 87233020) is 6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCC1CCC2OC2C1.
What is the InChIKey of 6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl 2-methylprop-2-enoate?
The InChIKey is JWUFAADKKZKODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-12(2)16(17)18-10-6-4-3-5-7-13-8-9-14-15(11-13)19-14/h13-15H,1,3-11H2,2H3.
What are the key properties of 6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl 2-methylprop-2-enoate?
6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl 2-methylprop-2-enoate has a molecular weight of 266.38 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 87233020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).