dodecane;ethyl acetate

C48H98O18 — CID 173033257

IUPACdodecane;ethyl acetate
SMILESCCCCCCCCCCCC.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O
InChIInChI=1S/C12H26.9C4H8O2/c1-3-5-7-9-11-12-10-8-6-4-2;9*1-3-6-4(2)5/h3-12H2,1-2H3;9*3H2,1-2H3
InChIKeyNLCFIHWMYVOBOW-UHFFFAOYSA-N
MW963.29 g/mol
LogP10.05
Rot. Bonds18

About dodecane;ethyl acetate

dodecane;ethyl acetate (PubChem CID 173033257) has the molecular formula C48H98O18 and a molecular weight of 963.29 g/mol. Its IUPAC name is dodecane;ethyl acetate.

Molecular Properties

Compound Namedodecane;ethyl acetate
PubChem CID173033257
Molecular FormulaC48H98O18
Molecular Weight963.29 g/mol
Exact Mass962.68
IUPAC Namedodecane;ethyl acetate
SMILESCCCCCCCCCCCC.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O
InChIInChI=1S/C12H26.9C4H8O2/c1-3-5-7-9-11-12-10-8-6-4-2;9*1-3-6-4(2)5/h3-12H2,1-2H3;9*3H2,1-2H3
InChIKeyNLCFIHWMYVOBOW-UHFFFAOYSA-N
XLogP10.05
TPSA236.70 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.29
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl acetate;decakis(heptane)
CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
ethyl acetate;(hexane)
CID 173056685
ethyl acetate;pentadecakis(hexane)
CID 173347874
ethyl acetate;decakis(hexane)
CID 173035239
decyl acetate;ethyl acetate
CID 158679657
hexakis(dichloromethane);ethyl acetate;bis(hexane)
CID 173231857
ethanol;ethyl acetate;hexane;hydrate
CID 161182813
acetonitrile;ethyl acetate;heptane
CID 159862103
N,N-dimethylformamide;ethyl acetate;hexane
CID 87063989
chloroform;ethanol;ethyl acetate;hexane
CID 158070292
butan-1-ol;ethyl acetate;hydrate
CID 19878091

Frequently Asked Questions

What is the IUPAC name of dodecane;ethyl acetate?
The IUPAC name of dodecane;ethyl acetate (CID 173033257) is dodecane;ethyl acetate.
What is the SMILES notation for dodecane;ethyl acetate?
The canonical SMILES for dodecane;ethyl acetate is CCCCCCCCCCCC.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.
What is the InChIKey of dodecane;ethyl acetate?
The InChIKey is NLCFIHWMYVOBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26.9C4H8O2/c1-3-5-7-9-11-12-10-8-6-4-2;9*1-3-6-4(2)5/h3-12H2,1-2H3;9*3H2,1-2H3.
What are the key properties of dodecane;ethyl acetate?
dodecane;ethyl acetate has a molecular weight of 963.29 g/mol, XLogP of 10.05, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane;ethyl acetate is sourced from PubChem (CID 173033257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).