2-methylprop-2-enyl 7-methyloctanoate

C13H24O2 — CID 139918630

IUPAC2-methylprop-2-enyl 7-methyloctanoate
SMILESC=C(C)COC(=O)CCCCCC(C)C
InChIInChI=1S/C13H24O2/c1-11(2)8-6-5-7-9-13(14)15-10-12(3)4/h11H,3,5-10H2,1-2,4H3
InChIKeyQEWWRKCVSFCDJS-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds8

About 2-methylprop-2-enyl 7-methyloctanoate

2-methylprop-2-enyl 7-methyloctanoate (PubChem CID 139918630) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 2-methylprop-2-enyl 7-methyloctanoate.

Molecular Properties

Compound Name2-methylprop-2-enyl 7-methyloctanoate
PubChem CID139918630
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name2-methylprop-2-enyl 7-methyloctanoate
SMILESC=C(C)COC(=O)CCCCCC(C)C
InChIInChI=1S/C13H24O2/c1-11(2)8-6-5-7-9-13(14)15-10-12(3)4/h11H,3,5-10H2,1-2,4H3
InChIKeyQEWWRKCVSFCDJS-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
ethyl 17-methyloctadecanoate
CID 122524767
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(18-methylnonadecyl) dodecanedioate
CID 57370184

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 7-methyloctanoate?
The IUPAC name of 2-methylprop-2-enyl 7-methyloctanoate (CID 139918630) is 2-methylprop-2-enyl 7-methyloctanoate.
What is the SMILES notation for 2-methylprop-2-enyl 7-methyloctanoate?
The canonical SMILES for 2-methylprop-2-enyl 7-methyloctanoate is C=C(C)COC(=O)CCCCCC(C)C.
What is the InChIKey of 2-methylprop-2-enyl 7-methyloctanoate?
The InChIKey is QEWWRKCVSFCDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-11(2)8-6-5-7-9-13(14)15-10-12(3)4/h11H,3,5-10H2,1-2,4H3.
What are the key properties of 2-methylprop-2-enyl 7-methyloctanoate?
2-methylprop-2-enyl 7-methyloctanoate has a molecular weight of 212.33 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 7-methyloctanoate is sourced from PubChem (CID 139918630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).