(6-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 6-propyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C20H32O4 — CID 23345868

IUPAC(6-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 6-propyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCCC12CCC(COC(=O)C3CCC4(CCC)OC4C3)CC1O2
InChIInChI=1S/C20H32O4/c1-3-7-19-9-5-14(11-16(19)23-19)13-22-18(21)15-6-10-20(8-4-2)17(12-15)24-20/h14-17H,3-13H2,1-2H3
InChIKeyXOQJRWMDZTXMGB-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.01
Rot. Bonds7

About (6-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 6-propyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

(6-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 6-propyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 23345868) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (6-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 6-propyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name(6-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 6-propyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID23345868
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(6-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 6-propyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCCC12CCC(COC(=O)C3CCC4(CCC)OC4C3)CC1O2
InChIInChI=1S/C20H32O4/c1-3-7-19-9-5-14(11-16(19)23-19)13-22-18(21)15-6-10-20(8-4-2)17(12-15)24-20/h14-17H,3-13H2,1-2H3
InChIKeyXOQJRWMDZTXMGB-UHFFFAOYSA-N
XLogP4.01
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxycarbonylprop-2-enyl 6-hexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58980579
(1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 118972005
nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58963703
[(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-1-yl]methyl 2,2-dimethylpropanoate
CID 10467396
[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 166762136
3-O-[[(1S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 1-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] propanedioate
CID 89141397
6-[2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 150491249
(4-ethylcyclohexyl)methyl (1R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 155483082
[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58908024
[2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58908073
bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate
CID 58908108
[2,2-dimethyl-3-[(1S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89333800

Frequently Asked Questions

What is the IUPAC name of (6-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 6-propyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of (6-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 6-propyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 23345868) is (6-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 6-propyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for (6-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 6-propyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for (6-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 6-propyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is CCCC12CCC(COC(=O)C3CCC4(CCC)OC4C3)CC1O2.
What is the InChIKey of (6-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 6-propyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is XOQJRWMDZTXMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-3-7-19-9-5-14(11-16(19)23-19)13-22-18(21)15-6-10-20(8-4-2)17(12-15)24-20/h14-17H,3-13H2,1-2H3.
What are the key properties of (6-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 6-propyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
(6-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 6-propyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 336.47 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 6-propyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 23345868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).