8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl 2-methyl-4-(3-methyloxiran-2-yl)butanoate

C22H38O4 — CID 89360617

IUPAC8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl 2-methyl-4-(3-methyloxiran-2-yl)butanoate
SMILESCC(CCC1OC1C)C(=O)OCCCCCCCCC1CCC2OC2C1
InChIInChI=1S/C22H38O4/c1-16(10-12-19-17(2)25-19)22(23)24-14-8-6-4-3-5-7-9-18-11-13-20-21(15-18)26-20/h16-21H,3-15H2,1-2H3
InChIKeyNNFVOSMRFCRVOR-UHFFFAOYSA-N
MW366.54 g/mol
LogP5.03
Rot. Bonds13

About 8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl 2-methyl-4-(3-methyloxiran-2-yl)butanoate

8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl 2-methyl-4-(3-methyloxiran-2-yl)butanoate (PubChem CID 89360617) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl 2-methyl-4-(3-methyloxiran-2-yl)butanoate.

Molecular Properties

Compound Name8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl 2-methyl-4-(3-methyloxiran-2-yl)butanoate
PubChem CID89360617
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl 2-methyl-4-(3-methyloxiran-2-yl)butanoate
SMILESCC(CCC1OC1C)C(=O)OCCCCCCCCC1CCC2OC2C1
InChIInChI=1S/C22H38O4/c1-16(10-12-19-17(2)25-19)22(23)24-14-8-6-4-3-5-7-9-18-11-13-20-21(15-18)26-20/h16-21H,3-15H2,1-2H3
InChIKeyNNFVOSMRFCRVOR-UHFFFAOYSA-N
XLogP5.03
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl 2-methylprop-2-enoate
CID 87233020
2,2-bis[[2-methyl-4-(3-methyloxiran-2-yl)butanoyl]oxymethyl]butyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 88923468
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
dimethoxy-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentan-2-yl]silane
CID 173466306
4-(7-oxabicyclo[4.1.0]heptane-3-carbonylamino)butyl 2-methylbutanoate
CID 153307266
3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10-[9-(6-oxabicyclo[3.1.1]heptan-3-yl)nonyl]nonadecyl]-7-oxabicyclo[4.1.0]heptane
CID 123348890
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 10-methyl-2-(6-methylheptyl)undecanoate
CID 118214237
5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate
CID 156511246
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,4,4-trimethylpentanoate
CID 145193402
3-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl-tri(propan-2-yloxy)silane
CID 89156746
1-O,2-O-bis[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptyl] 3-O,4-O-bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] butane-1,2,3,4-tetracarboxylate;bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 158416266

Frequently Asked Questions

What is the IUPAC name of 8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl 2-methyl-4-(3-methyloxiran-2-yl)butanoate?
The IUPAC name of 8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl 2-methyl-4-(3-methyloxiran-2-yl)butanoate (CID 89360617) is 8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl 2-methyl-4-(3-methyloxiran-2-yl)butanoate.
What is the SMILES notation for 8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl 2-methyl-4-(3-methyloxiran-2-yl)butanoate?
The canonical SMILES for 8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl 2-methyl-4-(3-methyloxiran-2-yl)butanoate is CC(CCC1OC1C)C(=O)OCCCCCCCCC1CCC2OC2C1.
What is the InChIKey of 8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl 2-methyl-4-(3-methyloxiran-2-yl)butanoate?
The InChIKey is NNFVOSMRFCRVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-16(10-12-19-17(2)25-19)22(23)24-14-8-6-4-3-5-7-9-18-11-13-20-21(15-18)26-20/h16-21H,3-15H2,1-2H3.
What are the key properties of 8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl 2-methyl-4-(3-methyloxiran-2-yl)butanoate?
8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl 2-methyl-4-(3-methyloxiran-2-yl)butanoate has a molecular weight of 366.54 g/mol, XLogP of 5.03, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl 2-methyl-4-(3-methyloxiran-2-yl)butanoate is sourced from PubChem (CID 89360617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).