6-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-6-oxohexanoic acid

C14H22O5 — CID 54365530

IUPAC6-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-6-oxohexanoic acid
SMILESCC1CC2OC2CC1COC(=O)CCCCC(=O)O
InChIInChI=1S/C14H22O5/c1-9-6-11-12(19-11)7-10(9)8-18-14(17)5-3-2-4-13(15)16/h9-12H,2-8H2,1H3,(H,15,16)
InChIKeyUPMZXBCYMCZOIG-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.99
Rot. Bonds7

About 6-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-6-oxohexanoic acid

6-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-6-oxohexanoic acid (PubChem CID 54365530) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 6-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-6-oxohexanoic acid
PubChem CID54365530
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name6-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-6-oxohexanoic acid
SMILESCC1CC2OC2CC1COC(=O)CCCCC(=O)O
InChIInChI=1S/C14H22O5/c1-9-6-11-12(19-11)7-10(9)8-18-14(17)5-3-2-4-13(15)16/h9-12H,2-8H2,1H3,(H,15,16)
InChIKeyUPMZXBCYMCZOIG-UHFFFAOYSA-N
XLogP1.99
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
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

[4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate
CID 59735654
[(4R)-4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (1S)-4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146536214
5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid
CID 154286956
2,2-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid
CID 18471234
(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl cyclohexanecarboxylate
CID 140970543
1-O-[[(1R,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 6-O-[[(1R,3S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] hexanedioate
CID 98097153
2-[bis(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid
CID 23200564
6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
CID 102514507
[(1S,2S)-2-methylcyclopropyl]methyl 3-(methoxycarbonylamino)propanoate
CID 95616449
bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl) hexanedioate
CID 54055947
bis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate;bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) carbonate;bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate;methane;(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 4-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;[4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptan-3-ylmethyl carbonate;7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyloxymethyl 7-oxabicyclo[4.1.0]heptan-3-ylmethyl carbonate;[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 159269383
(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 165388070

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-6-oxohexanoic acid?
The IUPAC name of 6-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-6-oxohexanoic acid (CID 54365530) is 6-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-6-oxohexanoic acid?
The canonical SMILES for 6-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-6-oxohexanoic acid is CC1CC2OC2CC1COC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-6-oxohexanoic acid?
The InChIKey is UPMZXBCYMCZOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-9-6-11-12(19-11)7-10(9)8-18-14(17)5-3-2-4-13(15)16/h9-12H,2-8H2,1H3,(H,15,16).
What are the key properties of 6-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-6-oxohexanoic acid?
6-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-6-oxohexanoic acid has a molecular weight of 270.32 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-6-oxohexanoic acid is sourced from PubChem (CID 54365530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).