(2,2-dimethyl-3-methylidene-8-oxononan-4-yl) acetate

C14H24O3 — CID 10633803

IUPAC(2,2-dimethyl-3-methylidene-8-oxononan-4-yl) acetate
SMILESC=C(C(CCCC(C)=O)OC(C)=O)C(C)(C)C
InChIInChI=1S/C14H24O3/c1-10(15)8-7-9-13(17-12(3)16)11(2)14(4,5)6/h13H,2,7-9H2,1,3-6H3
InChIKeyNLFOMOYVZKDMRI-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.28
Rot. Bonds6

About (2,2-dimethyl-3-methylidene-8-oxononan-4-yl) acetate

(2,2-dimethyl-3-methylidene-8-oxononan-4-yl) acetate (PubChem CID 10633803) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (2,2-dimethyl-3-methylidene-8-oxononan-4-yl) acetate.

Molecular Properties

Compound Name(2,2-dimethyl-3-methylidene-8-oxononan-4-yl) acetate
PubChem CID10633803
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(2,2-dimethyl-3-methylidene-8-oxononan-4-yl) acetate
SMILESC=C(C(CCCC(C)=O)OC(C)=O)C(C)(C)C
InChIInChI=1S/C14H24O3/c1-10(15)8-7-9-13(17-12(3)16)11(2)14(4,5)6/h13H,2,7-9H2,1,3-6H3
InChIKeyNLFOMOYVZKDMRI-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-acetyloxy-5,5-dimethylhexanoic acid
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2-(3,3-dimethylbut-1-en-2-yl)hexanoic acid
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[(2R)-1-bromo-3-methylbut-3-en-2-yl] acetate
CID 124704197
ethene;hexan-2-one
CID 88765599
(7-hydroperoxy-2-oxoheptan-3-yl) acetate
CID 10608245
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
3-methyloctane-2,7-dione
CID 13063377
(2R)-2-acetyloxypentanedioic acid
CID 150835341

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3-methylidene-8-oxononan-4-yl) acetate?
The IUPAC name of (2,2-dimethyl-3-methylidene-8-oxononan-4-yl) acetate (CID 10633803) is (2,2-dimethyl-3-methylidene-8-oxononan-4-yl) acetate.
What is the SMILES notation for (2,2-dimethyl-3-methylidene-8-oxononan-4-yl) acetate?
The canonical SMILES for (2,2-dimethyl-3-methylidene-8-oxononan-4-yl) acetate is C=C(C(CCCC(C)=O)OC(C)=O)C(C)(C)C.
What is the InChIKey of (2,2-dimethyl-3-methylidene-8-oxononan-4-yl) acetate?
The InChIKey is NLFOMOYVZKDMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-10(15)8-7-9-13(17-12(3)16)11(2)14(4,5)6/h13H,2,7-9H2,1,3-6H3.
What are the key properties of (2,2-dimethyl-3-methylidene-8-oxononan-4-yl) acetate?
(2,2-dimethyl-3-methylidene-8-oxononan-4-yl) acetate has a molecular weight of 240.34 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-methylidene-8-oxononan-4-yl) acetate is sourced from PubChem (CID 10633803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).