ethoxycarbonyl 2,6-dimethylheptanoate

C12H22O4 — CID 169438954

IUPACethoxycarbonyl 2,6-dimethylheptanoate
SMILESCCOC(=O)OC(=O)C(C)CCCC(C)C
InChIInChI=1S/C12H22O4/c1-5-15-12(14)16-11(13)10(4)8-6-7-9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyYKXGBBZHWYUVEQ-UHFFFAOYSA-N
MW230.30 g/mol
LogP3.15
Rot. Bonds6

About ethoxycarbonyl 2,6-dimethylheptanoate

ethoxycarbonyl 2,6-dimethylheptanoate (PubChem CID 169438954) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethoxycarbonyl 2,6-dimethylheptanoate.

Molecular Properties

Compound Nameethoxycarbonyl 2,6-dimethylheptanoate
PubChem CID169438954
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethoxycarbonyl 2,6-dimethylheptanoate
SMILESCCOC(=O)OC(=O)C(C)CCCC(C)C
InChIInChI=1S/C12H22O4/c1-5-15-12(14)16-11(13)10(4)8-6-7-9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyYKXGBBZHWYUVEQ-UHFFFAOYSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2,6-dimethylheptanoate
CID 54536148
ethyl 2-methylhexanoate
CID 12714009
ethoxycarbonyl (2S)-2-aminopropanoate
CID 57068155
2-methylpentanoyl 2,5-dimethylhexanoate
CID 174916837
methyl (2S)-2,13-dimethyltetradecanoate
CID 169492700
ethyl N-(6-methylheptan-2-yl)carbamate
CID 60652004
propanoyl 2-methylhexanoate
CID 123237925
ethyl 2-(6-methylheptan-2-ylamino)pentanoate
CID 83041097
5-methylhexyl 2-methylheptanoate
CID 18757740
ethyl 3-amino-7-methyloctanoate;hydrochloride
CID 155858971
ethyl (2S,3S)-2-amino-3-hydroxy-15-methylhexadecanoate
CID 124639855
ethyl 17-methyloctadecanoate
CID 122524767

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl 2,6-dimethylheptanoate?
The IUPAC name of ethoxycarbonyl 2,6-dimethylheptanoate (CID 169438954) is ethoxycarbonyl 2,6-dimethylheptanoate.
What is the SMILES notation for ethoxycarbonyl 2,6-dimethylheptanoate?
The canonical SMILES for ethoxycarbonyl 2,6-dimethylheptanoate is CCOC(=O)OC(=O)C(C)CCCC(C)C.
What is the InChIKey of ethoxycarbonyl 2,6-dimethylheptanoate?
The InChIKey is YKXGBBZHWYUVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-15-12(14)16-11(13)10(4)8-6-7-9(2)3/h9-10H,5-8H2,1-4H3.
What are the key properties of ethoxycarbonyl 2,6-dimethylheptanoate?
ethoxycarbonyl 2,6-dimethylheptanoate has a molecular weight of 230.30 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl 2,6-dimethylheptanoate is sourced from PubChem (CID 169438954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).