cyclohexanone;methane;oxepan-2-one;propanal;propanoic acid

C20H40O6 — CID 167696840

IUPACcyclohexanone;methane;oxepan-2-one;propanal;propanoic acid
SMILESC.C.CCC(=O)O.CCC=O.O=C1CCCCC1.O=C1CCCCCO1
InChIInChI=1S/C6H10O2.C6H10O.C3H6O2.C3H6O.2CH4/c7-6-4-2-1-3-5-8-6;7-6-4-2-1-3-5-6;1-2-3(4)5;1-2-3-4;;/h1-5H2;1-5H2;2H2,1H3,(H,4,5);3H,2H2,1H3;2*1H4
InChIKeyXTYHAPPPDPDRIS-UHFFFAOYSA-N
MW376.53 g/mol
LogP4.97
Rot. Bonds2

About cyclohexanone;methane;oxepan-2-one;propanal;propanoic acid

cyclohexanone;methane;oxepan-2-one;propanal;propanoic acid (PubChem CID 167696840) has the molecular formula C20H40O6 and a molecular weight of 376.53 g/mol. Its IUPAC name is cyclohexanone;methane;oxepan-2-one;propanal;propanoic acid.

Molecular Properties

Compound Namecyclohexanone;methane;oxepan-2-one;propanal;propanoic acid
PubChem CID167696840
Molecular FormulaC20H40O6
Molecular Weight376.53 g/mol
Exact Mass376.28
IUPAC Namecyclohexanone;methane;oxepan-2-one;propanal;propanoic acid
SMILESC.C.CCC(=O)O.CCC=O.O=C1CCCCC1.O=C1CCCCCO1
InChIInChI=1S/C6H10O2.C6H10O.C3H6O2.C3H6O.2CH4/c7-6-4-2-1-3-5-8-6;7-6-4-2-1-3-5-6;1-2-3(4)5;1-2-3-4;;/h1-5H2;1-5H2;2H2,1H3,(H,4,5);3H,2H2,1H3;2*1H4
InChIKeyXTYHAPPPDPDRIS-UHFFFAOYSA-N
XLogP4.97
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butanedioic acid;oxepan-2-one
CID 70165852
2-hydroxyacetic acid;oxepan-2-one
CID 118290388
oxepan-2-one;3-oxobutanoic acid
CID 175402969
1,6-dioxacyclotridecane-7,13-dione
CID 70450916
1,11-dioxacycloicosane-2,12-dione
CID 15642894
1,8-dioxacyclopentadecane-2,7-dione
CID 172688052
oxepan-2-one;bis(pent-4-enoic acid)
CID 69026339
(2R)-2-hydroxypropanoic acid;oxepan-2-one
CID 161386618
1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
CID 175398471
oxolan-2-one;propane
CID 91446607
butane-1,1,1-triol;oxepan-2-one
CID 174756050
oxepan-2-one;propane-1,3-diol
CID 172823666

Frequently Asked Questions

What is the IUPAC name of cyclohexanone;methane;oxepan-2-one;propanal;propanoic acid?
The IUPAC name of cyclohexanone;methane;oxepan-2-one;propanal;propanoic acid (CID 167696840) is cyclohexanone;methane;oxepan-2-one;propanal;propanoic acid.
What is the SMILES notation for cyclohexanone;methane;oxepan-2-one;propanal;propanoic acid?
The canonical SMILES for cyclohexanone;methane;oxepan-2-one;propanal;propanoic acid is C.C.CCC(=O)O.CCC=O.O=C1CCCCC1.O=C1CCCCCO1.
What is the InChIKey of cyclohexanone;methane;oxepan-2-one;propanal;propanoic acid?
The InChIKey is XTYHAPPPDPDRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C6H10O.C3H6O2.C3H6O.2CH4/c7-6-4-2-1-3-5-8-6;7-6-4-2-1-3-5-6;1-2-3(4)5;1-2-3-4;;/h1-5H2;1-5H2;2H2,1H3,(H,4,5);3H,2H2,1H3;2*1H4.
What are the key properties of cyclohexanone;methane;oxepan-2-one;propanal;propanoic acid?
cyclohexanone;methane;oxepan-2-one;propanal;propanoic acid has a molecular weight of 376.53 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanone;methane;oxepan-2-one;propanal;propanoic acid is sourced from PubChem (CID 167696840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).