(8-methyl-7-oxonon-8-en-2-yl) acetate

C12H20O3 — CID 118877704

IUPAC(8-methyl-7-oxonon-8-en-2-yl) acetate
SMILESC=C(C)C(=O)CCCCC(C)OC(C)=O
InChIInChI=1S/C12H20O3/c1-9(2)12(14)8-6-5-7-10(3)15-11(4)13/h10H,1,5-8H2,2-4H3
InChIKeyWLSKGMKAJZXLMB-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.64
Rot. Bonds7

About (8-methyl-7-oxonon-8-en-2-yl) acetate

(8-methyl-7-oxonon-8-en-2-yl) acetate (PubChem CID 118877704) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (8-methyl-7-oxonon-8-en-2-yl) acetate.

Molecular Properties

Compound Name(8-methyl-7-oxonon-8-en-2-yl) acetate
PubChem CID118877704
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(8-methyl-7-oxonon-8-en-2-yl) acetate
SMILESC=C(C)C(=O)CCCCC(C)OC(C)=O
InChIInChI=1S/C12H20O3/c1-9(2)12(14)8-6-5-7-10(3)15-11(4)13/h10H,1,5-8H2,2-4H3
InChIKeyWLSKGMKAJZXLMB-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.64
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

[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
7-acetyloxyoctanoic acid
CID 14119881
6-hydroxyhexan-2-yl acetate
CID 15812148
8-oxoundecan-2-yl acetate
CID 57435735
[(2R)-6-bromohexan-2-yl] acetate
CID 12619445
(5R)-5-acetyloxyhexanoic acid
CID 87649956
pentacosan-2-yl acetate
CID 173416941
propan-2-yl 8-methyl-7-oxonon-8-enoate
CID 58451728
hexan-2-yl acetate;methane
CID 159910641
7-nitroheptan-2-yl acetate
CID 10899711
[(2R)-12-oxododecan-2-yl] acetate
CID 102367359
[(2S)-8-oxooctan-2-yl] acetate
CID 72946999

Frequently Asked Questions

What is the IUPAC name of (8-methyl-7-oxonon-8-en-2-yl) acetate?
The IUPAC name of (8-methyl-7-oxonon-8-en-2-yl) acetate (CID 118877704) is (8-methyl-7-oxonon-8-en-2-yl) acetate.
What is the SMILES notation for (8-methyl-7-oxonon-8-en-2-yl) acetate?
The canonical SMILES for (8-methyl-7-oxonon-8-en-2-yl) acetate is C=C(C)C(=O)CCCCC(C)OC(C)=O.
What is the InChIKey of (8-methyl-7-oxonon-8-en-2-yl) acetate?
The InChIKey is WLSKGMKAJZXLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-9(2)12(14)8-6-5-7-10(3)15-11(4)13/h10H,1,5-8H2,2-4H3.
What are the key properties of (8-methyl-7-oxonon-8-en-2-yl) acetate?
(8-methyl-7-oxonon-8-en-2-yl) acetate has a molecular weight of 212.29 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-7-oxonon-8-en-2-yl) acetate is sourced from PubChem (CID 118877704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).