methyl 2,2,3-trimethylheptanoate

C11H22O2 — CID 87200659

IUPACmethyl 2,2,3-trimethylheptanoate
SMILESCCCCC(C)C(C)(C)C(=O)OC
InChIInChI=1S/C11H22O2/c1-6-7-8-9(2)11(3,4)10(12)13-5/h9H,6-8H2,1-5H3
InChIKeyAFCSUQTVIGQOJL-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.01
Rot. Bonds5

About methyl 2,2,3-trimethylheptanoate

methyl 2,2,3-trimethylheptanoate (PubChem CID 87200659) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is methyl 2,2,3-trimethylheptanoate.

Molecular Properties

Compound Namemethyl 2,2,3-trimethylheptanoate
PubChem CID87200659
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Namemethyl 2,2,3-trimethylheptanoate
SMILESCCCCC(C)C(C)(C)C(=O)OC
InChIInChI=1S/C11H22O2/c1-6-7-8-9(2)11(3,4)10(12)13-5/h9H,6-8H2,1-5H3
InChIKeyAFCSUQTVIGQOJL-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2,2,3-trimethylhexadecanoate
CID 87793421
dimethyl 2,2,3-trimethyldecanedioate
CID 146264674
dimethyl 2-decan-2-yl-2-methylpropanedioate
CID 139764919
potassium 2,2,3-trimethylheptanoate
CID 175224943
methyl (3S)-3-hydroxy-2,2-dimethyloctanoate
CID 101168876
methyl 3-decyl-2,2-dimethyltridecanoate
CID 175420774
methyl 2,2,3,3,4-pentamethylundecanoate
CID 129069590
methyl 2-hydroxy-3-methyl-2-propan-2-yloctanoate
CID 80558570
methyl 2-(heptan-3-ylamino)-2-methylpropanoate
CID 63944358
azane;2-hydroxypropyl 2,2,3-trimethyloctanoate
CID 175168571
methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate
CID 79623539
3-(2-ethylhexoxycarbonyl)-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid
CID 91405411

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3-trimethylheptanoate?
The IUPAC name of methyl 2,2,3-trimethylheptanoate (CID 87200659) is methyl 2,2,3-trimethylheptanoate.
What is the SMILES notation for methyl 2,2,3-trimethylheptanoate?
The canonical SMILES for methyl 2,2,3-trimethylheptanoate is CCCCC(C)C(C)(C)C(=O)OC.
What is the InChIKey of methyl 2,2,3-trimethylheptanoate?
The InChIKey is AFCSUQTVIGQOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-6-7-8-9(2)11(3,4)10(12)13-5/h9H,6-8H2,1-5H3.
What are the key properties of methyl 2,2,3-trimethylheptanoate?
methyl 2,2,3-trimethylheptanoate has a molecular weight of 186.29 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3-trimethylheptanoate is sourced from PubChem (CID 87200659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).