(6-methylidene-9-oxodecyl) acetate

C13H22O3 — CID 102259507

IUPAC(6-methylidene-9-oxodecyl) acetate
SMILESC=C(CCCCCOC(C)=O)CCC(C)=O
InChIInChI=1S/C13H22O3/c1-11(8-9-12(2)14)7-5-4-6-10-16-13(3)15/h1,4-10H2,2-3H3
InChIKeyBVPPAUQEOVHSKO-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.04
Rot. Bonds9

About (6-methylidene-9-oxodecyl) acetate

(6-methylidene-9-oxodecyl) acetate (PubChem CID 102259507) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (6-methylidene-9-oxodecyl) acetate.

Molecular Properties

Compound Name(6-methylidene-9-oxodecyl) acetate
PubChem CID102259507
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(6-methylidene-9-oxodecyl) acetate
SMILESC=C(CCCCCOC(C)=O)CCC(C)=O
InChIInChI=1S/C13H22O3/c1-11(8-9-12(2)14)7-5-4-6-10-16-13(3)15/h1,4-10H2,2-3H3
InChIKeyBVPPAUQEOVHSKO-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 10-undecenoate
CID 12729
Butyl 10-undecenoate
CID 61027
Ethyl 9-decenoate
CID 522255
Isobutyl 10-undecenoate
CID 79457
Isopropyl undecylenate
CID 79578
Ethyl 7-octenoate
CID 544127
Butyl dec-9-enoate
CID 17825102
Ethyl 5-methylhex-5-enoate
CID 557516
1-Cyclohexene-1-acetic acid, 1-methylethyl ester
CID 175572
Tert-butyl undec-10-enoate
CID 545318
Propyl undec-10-enoate
CID 548339
Ethyl (1'-cyclohexenyl)acetate
CID 138327

Frequently Asked Questions

What is the IUPAC name of (6-methylidene-9-oxodecyl) acetate?
The IUPAC name of (6-methylidene-9-oxodecyl) acetate (CID 102259507) is (6-methylidene-9-oxodecyl) acetate.
What is the SMILES notation for (6-methylidene-9-oxodecyl) acetate?
The canonical SMILES for (6-methylidene-9-oxodecyl) acetate is C=C(CCCCCOC(C)=O)CCC(C)=O.
What is the InChIKey of (6-methylidene-9-oxodecyl) acetate?
The InChIKey is BVPPAUQEOVHSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-11(8-9-12(2)14)7-5-4-6-10-16-13(3)15/h1,4-10H2,2-3H3.
What are the key properties of (6-methylidene-9-oxodecyl) acetate?
(6-methylidene-9-oxodecyl) acetate has a molecular weight of 226.32 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylidene-9-oxodecyl) acetate is sourced from PubChem (CID 102259507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).