oct-7-enyl 2-methylpropanoate

C12H22O2 — CID 87633860

IUPACoct-7-enyl 2-methylpropanoate
SMILESC=CCCCCCCOC(=O)C(C)C
InChIInChI=1S/C12H22O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h4,11H,1,5-10H2,2-3H3
InChIKeyRYVSOSSLXYOPHH-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds8

About oct-7-enyl 2-methylpropanoate

oct-7-enyl 2-methylpropanoate (PubChem CID 87633860) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is oct-7-enyl 2-methylpropanoate.

Molecular Properties

Compound Nameoct-7-enyl 2-methylpropanoate
PubChem CID87633860
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameoct-7-enyl 2-methylpropanoate
SMILESC=CCCCCCCOC(=O)C(C)C
InChIInChI=1S/C12H22O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h4,11H,1,5-10H2,2-3H3
InChIKeyRYVSOSSLXYOPHH-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
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

hex-5-enyl 2-methyl-3-oxobutanoate
CID 102590101
sodium;hydride;undec-10-enyl (2S)-2-amino-3-methylbutanoate
CID 173314376
nonadec-18-enyl acetate
CID 87443633
pentadec-14-enyl acetate
CID 87443745
hex-5-enyl acetate
CID 537536
bis(dec-9-enyl) (Z)-but-2-enedioate
CID 86753272
(Z)-3-hex-5-enoxycarbonyl-4-methyl-2-propan-2-ylpent-2-enoic acid
CID 175563329
undec-10-enyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate
CID 20837026
undec-10-enyl 2-(2-methylpropoxycarbonylamino)propanoate
CID 6423188
hexadec-15-enyl carbonochloridate
CID 139984771
undec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate
CID 20837345
16-hydroxyhexadecyl 2-methylpropanoate
CID 134918438

Frequently Asked Questions

What is the IUPAC name of oct-7-enyl 2-methylpropanoate?
The IUPAC name of oct-7-enyl 2-methylpropanoate (CID 87633860) is oct-7-enyl 2-methylpropanoate.
What is the SMILES notation for oct-7-enyl 2-methylpropanoate?
The canonical SMILES for oct-7-enyl 2-methylpropanoate is C=CCCCCCCOC(=O)C(C)C.
What is the InChIKey of oct-7-enyl 2-methylpropanoate?
The InChIKey is RYVSOSSLXYOPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h4,11H,1,5-10H2,2-3H3.
What are the key properties of oct-7-enyl 2-methylpropanoate?
oct-7-enyl 2-methylpropanoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-7-enyl 2-methylpropanoate is sourced from PubChem (CID 87633860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).