propan-2-yl 8-methyl-7-oxonon-8-enoate

C13H22O3 — CID 58451728

IUPACpropan-2-yl 8-methyl-7-oxonon-8-enoate
SMILESC=C(C)C(=O)CCCCCC(=O)OC(C)C
InChIInChI=1S/C13H22O3/c1-10(2)12(14)8-6-5-7-9-13(15)16-11(3)4/h11H,1,5-9H2,2-4H3
InChIKeyUWDMXIMUAHODPJ-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.03
Rot. Bonds8

About propan-2-yl 8-methyl-7-oxonon-8-enoate

propan-2-yl 8-methyl-7-oxonon-8-enoate (PubChem CID 58451728) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is propan-2-yl 8-methyl-7-oxonon-8-enoate.

Molecular Properties

Compound Namepropan-2-yl 8-methyl-7-oxonon-8-enoate
PubChem CID58451728
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namepropan-2-yl 8-methyl-7-oxonon-8-enoate
SMILESC=C(C)C(=O)CCCCCC(=O)OC(C)C
InChIInChI=1S/C13H22O3/c1-10(2)12(14)8-6-5-7-9-13(15)16-11(3)4/h11H,1,5-9H2,2-4H3
InChIKeyUWDMXIMUAHODPJ-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977
propan-2-yl undecanoate
CID 3016538
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
1-ethoxyethyl 6-methyl-5-oxohept-6-enoate
CID 23553998
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
(8-methyl-7-oxonon-8-en-2-yl) acetate
CID 118877704
propan-2-yl 6-methylheptanoate
CID 23338189
dipropan-2-yl 4-methyloctadecanedioate
CID 87117331
dipropan-2-yl 4-methylnonadecanedioate
CID 87116934
1-O-ethyl 7-O-propan-2-yl 2-methylideneheptanedioate
CID 51031426
2-methyltridec-1-en-3-one
CID 91110358
2-methylhentriacont-1-en-3-one
CID 153436335

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 8-methyl-7-oxonon-8-enoate?
The IUPAC name of propan-2-yl 8-methyl-7-oxonon-8-enoate (CID 58451728) is propan-2-yl 8-methyl-7-oxonon-8-enoate.
What is the SMILES notation for propan-2-yl 8-methyl-7-oxonon-8-enoate?
The canonical SMILES for propan-2-yl 8-methyl-7-oxonon-8-enoate is C=C(C)C(=O)CCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 8-methyl-7-oxonon-8-enoate?
The InChIKey is UWDMXIMUAHODPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(2)12(14)8-6-5-7-9-13(15)16-11(3)4/h11H,1,5-9H2,2-4H3.
What are the key properties of propan-2-yl 8-methyl-7-oxonon-8-enoate?
propan-2-yl 8-methyl-7-oxonon-8-enoate has a molecular weight of 226.32 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 8-methyl-7-oxonon-8-enoate is sourced from PubChem (CID 58451728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).