7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methyl-4-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-enoate

C19H28O4 — CID 143374474

IUPAC7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methyl-4-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-enoate
SMILESC=C(CC(C)C(=O)OCC1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C19H28O4/c1-11(14-4-6-16-18(9-14)23-16)7-12(2)19(20)21-10-13-3-5-15-17(8-13)22-15/h12-18H,1,3-10H2,2H3
InChIKeySMJHWFLCLUCLFE-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.25
Rot. Bonds6

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methyl-4-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-enoate

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methyl-4-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-enoate (PubChem CID 143374474) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methyl-4-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-enoate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methyl-4-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-enoate
PubChem CID143374474
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methyl-4-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-enoate
SMILESC=C(CC(C)C(=O)OCC1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C19H28O4/c1-11(14-4-6-16-18(9-14)23-16)7-12(2)19(20)21-10-13-3-5-15-17(8-13)22-15/h12-18H,1,3-10H2,2H3
InChIKeySMJHWFLCLUCLFE-UHFFFAOYSA-N
XLogP3.25
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,4,4-trimethylpentanoate
CID 145193402
[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 166762136
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3,4,4-trimethylpentanoate
CID 118260475
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane)
CID 158857090
(4-ethylcyclohexyl)methyl (1R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 155483082
[4-[[(1S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl (1S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89484746
[4-[[(1R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146369656
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 10-methyl-2-(6-methylheptyl)undecanoate
CID 118214237
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,3,3-trimethylhexanoate
CID 118214259
[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxohexan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59917820
[2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 54164560
5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate
CID 156511246

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methyl-4-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-enoate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methyl-4-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-enoate (CID 143374474) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methyl-4-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-enoate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methyl-4-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-enoate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methyl-4-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-enoate is C=C(CC(C)C(=O)OCC1CCC2OC2C1)C1CCC2OC2C1.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methyl-4-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-enoate?
The InChIKey is SMJHWFLCLUCLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-11(14-4-6-16-18(9-14)23-16)7-12(2)19(20)21-10-13-3-5-15-17(8-13)22-15/h12-18H,1,3-10H2,2H3.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methyl-4-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-enoate?
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methyl-4-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-enoate has a molecular weight of 320.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methyl-4-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-enoate is sourced from PubChem (CID 143374474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).