dodecoxymethylcyclopropane;methane;tetradecoxymethylcyclopropane;tridecoxymethylcyclopropane

C52H106O3 — CID 161458556

IUPACdodecoxymethylcyclopropane;methane;tetradecoxymethylcyclopropane;tridecoxymethylcyclopropane
SMILESC.CCCCCCCCCCCCCCOCC1CC1.CCCCCCCCCCCCCOCC1CC1.CCCCCCCCCCCCOCC1CC1
InChIInChI=1S/C18H36O.C17H34O.C16H32O.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17-18-14-15-18;1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-17-13-14-17;1-2-3-4-5-6-7-8-9-10-11-14-17-15-16-12-13-16;/h18H,2-17H2,1H3;17H,2-16H2,1H3;16H,2-15H2,1H3;1H4
InChIKeyWBMJPISZVNLTKE-UHFFFAOYSA-N
MW779.42 g/mol
LogP17.81
Rot. Bonds42

About dodecoxymethylcyclopropane;methane;tetradecoxymethylcyclopropane;tridecoxymethylcyclopropane

dodecoxymethylcyclopropane;methane;tetradecoxymethylcyclopropane;tridecoxymethylcyclopropane (PubChem CID 161458556) has the molecular formula C52H106O3 and a molecular weight of 779.42 g/mol. Its IUPAC name is dodecoxymethylcyclopropane;methane;tetradecoxymethylcyclopropane;tridecoxymethylcyclopropane.

Molecular Properties

Compound Namedodecoxymethylcyclopropane;methane;tetradecoxymethylcyclopropane;tridecoxymethylcyclopropane
PubChem CID161458556
Molecular FormulaC52H106O3
Molecular Weight779.42 g/mol
Exact Mass778.81
IUPAC Namedodecoxymethylcyclopropane;methane;tetradecoxymethylcyclopropane;tridecoxymethylcyclopropane
SMILESC.CCCCCCCCCCCCCCOCC1CC1.CCCCCCCCCCCCCOCC1CC1.CCCCCCCCCCCCOCC1CC1
InChIInChI=1S/C18H36O.C17H34O.C16H32O.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17-18-14-15-18;1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-17-13-14-17;1-2-3-4-5-6-7-8-9-10-11-14-17-15-16-12-13-16;/h18H,2-17H2,1H3;17H,2-16H2,1H3;16H,2-15H2,1H3;1H4
InChIKeyWBMJPISZVNLTKE-UHFFFAOYSA-N
XLogP17.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.42
LogP ≤ 517.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 43130311
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4-[2-[4-(pentoxymethyl)cyclohexyl]ethyl]cyclohexane-1-carbonitrile
CID 19899818
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
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CID 71311396

Frequently Asked Questions

What is the IUPAC name of dodecoxymethylcyclopropane;methane;tetradecoxymethylcyclopropane;tridecoxymethylcyclopropane?
The IUPAC name of dodecoxymethylcyclopropane;methane;tetradecoxymethylcyclopropane;tridecoxymethylcyclopropane (CID 161458556) is dodecoxymethylcyclopropane;methane;tetradecoxymethylcyclopropane;tridecoxymethylcyclopropane.
What is the SMILES notation for dodecoxymethylcyclopropane;methane;tetradecoxymethylcyclopropane;tridecoxymethylcyclopropane?
The canonical SMILES for dodecoxymethylcyclopropane;methane;tetradecoxymethylcyclopropane;tridecoxymethylcyclopropane is C.CCCCCCCCCCCCCCOCC1CC1.CCCCCCCCCCCCCOCC1CC1.CCCCCCCCCCCCOCC1CC1.
What is the InChIKey of dodecoxymethylcyclopropane;methane;tetradecoxymethylcyclopropane;tridecoxymethylcyclopropane?
The InChIKey is WBMJPISZVNLTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O.C17H34O.C16H32O.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17-18-14-15-18;1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-17-13-14-17;1-2-3-4-5-6-7-8-9-10-11-14-17-15-16-12-13-16;/h18H,2-17H2,1H3;17H,2-16H2,1H3;16H,2-15H2,1H3;1H4.
What are the key properties of dodecoxymethylcyclopropane;methane;tetradecoxymethylcyclopropane;tridecoxymethylcyclopropane?
dodecoxymethylcyclopropane;methane;tetradecoxymethylcyclopropane;tridecoxymethylcyclopropane has a molecular weight of 779.42 g/mol, XLogP of 17.81, 42 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecoxymethylcyclopropane;methane;tetradecoxymethylcyclopropane;tridecoxymethylcyclopropane is sourced from PubChem (CID 161458556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).