3,3-dimethylnonan-2-yl ethyl carbonate

C14H28O3 — CID 155451609

IUPAC3,3-dimethylnonan-2-yl ethyl carbonate
SMILESCCCCCCC(C)(C)C(C)OC(=O)OCC
InChIInChI=1S/C14H28O3/c1-6-8-9-10-11-14(4,5)12(3)17-13(15)16-7-2/h12H,6-11H2,1-5H3
InChIKeyIXSPUBJIDLKSDH-UHFFFAOYSA-N
MW244.37 g/mol
LogP4.54
Rot. Bonds8

About 3,3-dimethylnonan-2-yl ethyl carbonate

3,3-dimethylnonan-2-yl ethyl carbonate (PubChem CID 155451609) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is 3,3-dimethylnonan-2-yl ethyl carbonate.

Molecular Properties

Compound Name3,3-dimethylnonan-2-yl ethyl carbonate
PubChem CID155451609
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name3,3-dimethylnonan-2-yl ethyl carbonate
SMILESCCCCCCC(C)(C)C(C)OC(=O)OCC
InChIInChI=1S/C14H28O3/c1-6-8-9-10-11-14(4,5)12(3)17-13(15)16-7-2/h12H,6-11H2,1-5H3
InChIKeyIXSPUBJIDLKSDH-UHFFFAOYSA-N
XLogP4.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 54.54
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

3,3-dichlorobutan-2-yl ethyl carbonate
CID 71338645
dimethyl 2-(2-methyloctan-2-yl)propanedioate
CID 137470505
ethyl 1,1,1-trichlorooctan-2-yl carbonate
CID 121219830
2-ethyl-3,3-dimethyltetradecanoic acid
CID 175257487
ethyl (2R)-2-amino-2-methyltridecanoate
CID 125497893
3,3-dimethylnonan-2-ol
CID 19931299
3,3-dimethyldecan-2-ol
CID 87975868
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
2-(2-methyltridecan-2-yl)propanedioic acid
CID 88734805
ethyl 2-ethyldocosanoate
CID 175304380
2,3,3-trimethyloctadecane
CID 90966938
ethyl (2S)-2-amino-2-methyloctanoate;hydrochloride
CID 11817243

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylnonan-2-yl ethyl carbonate?
The IUPAC name of 3,3-dimethylnonan-2-yl ethyl carbonate (CID 155451609) is 3,3-dimethylnonan-2-yl ethyl carbonate.
What is the SMILES notation for 3,3-dimethylnonan-2-yl ethyl carbonate?
The canonical SMILES for 3,3-dimethylnonan-2-yl ethyl carbonate is CCCCCCC(C)(C)C(C)OC(=O)OCC.
What is the InChIKey of 3,3-dimethylnonan-2-yl ethyl carbonate?
The InChIKey is IXSPUBJIDLKSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-6-8-9-10-11-14(4,5)12(3)17-13(15)16-7-2/h12H,6-11H2,1-5H3.
What are the key properties of 3,3-dimethylnonan-2-yl ethyl carbonate?
3,3-dimethylnonan-2-yl ethyl carbonate has a molecular weight of 244.37 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylnonan-2-yl ethyl carbonate is sourced from PubChem (CID 155451609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).