methane;methyl oxane-4-carboxylate;oxane-4-carbaldehyde

C14H26O5 — CID 158391626

IUPACmethane;methyl oxane-4-carboxylate;oxane-4-carbaldehyde
SMILESC.COC(=O)C1CCOCC1.O=CC1CCOCC1
InChIInChI=1S/C7H12O3.C6H10O2.CH4/c1-9-7(8)6-2-4-10-5-3-6;7-5-6-1-3-8-4-2-6;/h6H,2-5H2,1H3;5-6H,1-4H2;1H4
InChIKeyGXAMHKGBKSAHEK-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.83
Rot. Bonds2

About methane;methyl oxane-4-carboxylate;oxane-4-carbaldehyde

methane;methyl oxane-4-carboxylate;oxane-4-carbaldehyde (PubChem CID 158391626) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is methane;methyl oxane-4-carboxylate;oxane-4-carbaldehyde.

Molecular Properties

Compound Namemethane;methyl oxane-4-carboxylate;oxane-4-carbaldehyde
PubChem CID158391626
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Namemethane;methyl oxane-4-carboxylate;oxane-4-carbaldehyde
SMILESC.COC(=O)C1CCOCC1.O=CC1CCOCC1
InChIInChI=1S/C7H12O3.C6H10O2.CH4/c1-9-7(8)6-2-4-10-5-3-6;7-5-6-1-3-8-4-2-6;/h6H,2-5H2,1H3;5-6H,1-4H2;1H4
InChIKeyGXAMHKGBKSAHEK-UHFFFAOYSA-N
XLogP1.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(oxane-4-carbonyl)piperidine-3-carboxylate
CID 78919120
ethane;methyl cyclohexanecarboxylate
CID 90871014
methyl 4-fluorocyclohexane-1-carboxylate
CID 21281592
methyl cyclobutanecarboxylate;hydrate
CID 175300594
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl 4-[2-(oxan-4-yl)ethylamino]cyclohexane-1-carboxylate
CID 115149309
cyclopropyl oxane-4-carboxylate
CID 23131614
amino oxane-4-carboxylate;hydrochloride
CID 75493001
methylaminomethyl oxane-4-carboxylate;hydrobromide
CID 175162839
methyl (3R)-oxane-3-carboxylate
CID 86306897
methyl 4-formamidocyclohexane-1-carboxylate
CID 89096292
oxan-4-ylmethyl oxane-4-carboxylate
CID 67654592

Frequently Asked Questions

What is the IUPAC name of methane;methyl oxane-4-carboxylate;oxane-4-carbaldehyde?
The IUPAC name of methane;methyl oxane-4-carboxylate;oxane-4-carbaldehyde (CID 158391626) is methane;methyl oxane-4-carboxylate;oxane-4-carbaldehyde.
What is the SMILES notation for methane;methyl oxane-4-carboxylate;oxane-4-carbaldehyde?
The canonical SMILES for methane;methyl oxane-4-carboxylate;oxane-4-carbaldehyde is C.COC(=O)C1CCOCC1.O=CC1CCOCC1.
What is the InChIKey of methane;methyl oxane-4-carboxylate;oxane-4-carbaldehyde?
The InChIKey is GXAMHKGBKSAHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3.C6H10O2.CH4/c1-9-7(8)6-2-4-10-5-3-6;7-5-6-1-3-8-4-2-6;/h6H,2-5H2,1H3;5-6H,1-4H2;1H4.
What are the key properties of methane;methyl oxane-4-carboxylate;oxane-4-carbaldehyde?
methane;methyl oxane-4-carboxylate;oxane-4-carbaldehyde has a molecular weight of 274.36 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl oxane-4-carboxylate;oxane-4-carbaldehyde is sourced from PubChem (CID 158391626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).