propan-2-yl 4,6-dimethylheptanoate

C12H24O2 — CID 134189436

IUPACpropan-2-yl 4,6-dimethylheptanoate
SMILESCC(C)CC(C)CCC(=O)OC(C)C
InChIInChI=1S/C12H24O2/c1-9(2)8-11(5)6-7-12(13)14-10(3)4/h9-11H,6-8H2,1-5H3
InChIKeyNTZNUISXEAWFHN-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.40
Rot. Bonds6

About propan-2-yl 4,6-dimethylheptanoate

propan-2-yl 4,6-dimethylheptanoate (PubChem CID 134189436) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is propan-2-yl 4,6-dimethylheptanoate.

Molecular Properties

Compound Namepropan-2-yl 4,6-dimethylheptanoate
PubChem CID134189436
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Namepropan-2-yl 4,6-dimethylheptanoate
SMILESCC(C)CC(C)CCC(=O)OC(C)C
InChIInChI=1S/C12H24O2/c1-9(2)8-11(5)6-7-12(13)14-10(3)4/h9-11H,6-8H2,1-5H3
InChIKeyNTZNUISXEAWFHN-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

dipropan-2-yl 4-methyloctadecanedioate
CID 87117331
dipropan-2-yl 4-methylnonadecanedioate
CID 87116934
dipropan-2-yl 4-hydroxyheptanedioate
CID 14639378
prop-2-ynyl 4,6-dimethylheptanoate
CID 164668615
propan-2-yl 6-methylheptanoate
CID 23338189
bis((3-oxo-3-propan-2-yloxypropyl)tin(3+));trisulfide
CID 173205238
propan-2-yl 4-chloro-4-oxobutanoate
CID 15209176
bis(4-methylpentan-2-yl) pentanedioate
CID 87115694
propan-2-yl (4S)-4-amino-5,5,5-trifluoropentanoate
CID 153321783
propan-2-yl 5-chlorohexanoate
CID 23047200
butan-2-yl 4-methylhexanoate
CID 137387388
propan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
CID 121469653

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,6-dimethylheptanoate?
The IUPAC name of propan-2-yl 4,6-dimethylheptanoate (CID 134189436) is propan-2-yl 4,6-dimethylheptanoate.
What is the SMILES notation for propan-2-yl 4,6-dimethylheptanoate?
The canonical SMILES for propan-2-yl 4,6-dimethylheptanoate is CC(C)CC(C)CCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4,6-dimethylheptanoate?
The InChIKey is NTZNUISXEAWFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-9(2)8-11(5)6-7-12(13)14-10(3)4/h9-11H,6-8H2,1-5H3.
What are the key properties of propan-2-yl 4,6-dimethylheptanoate?
propan-2-yl 4,6-dimethylheptanoate has a molecular weight of 200.32 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,6-dimethylheptanoate is sourced from PubChem (CID 134189436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).