7-methyltridecyl prop-2-enoate

C17H32O2 — CID 139834261

IUPAC7-methyltridecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCC(C)CCCCCC
InChIInChI=1S/C17H32O2/c1-4-6-7-10-13-16(3)14-11-8-9-12-15-19-17(18)5-2/h5,16H,2,4,6-15H2,1,3H3
InChIKeyVJNCMHGCZZNOOY-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.27
Rot. Bonds13

About 7-methyltridecyl prop-2-enoate

7-methyltridecyl prop-2-enoate (PubChem CID 139834261) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 7-methyltridecyl prop-2-enoate.

Molecular Properties

Compound Name7-methyltridecyl prop-2-enoate
PubChem CID139834261
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name7-methyltridecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCC(C)CCCCCC
InChIInChI=1S/C17H32O2/c1-4-6-7-10-13-16(3)14-11-8-9-12-15-19-17(18)5-2/h5,16H,2,4,6-15H2,1,3H3
InChIKeyVJNCMHGCZZNOOY-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

6-methyltetradecyl prop-2-enoate
CID 87169125
6-methylnonyl prop-2-enoate
CID 21298968
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
decyl prop-2-enoate;dodecyl prop-2-enoate;3-methylbutyl prop-2-enoate;octadecyl prop-2-enoate;octyl prop-2-enoate
CID 175298158
azane;octyl prop-2-enoate
CID 175482602
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716

Frequently Asked Questions

What is the IUPAC name of 7-methyltridecyl prop-2-enoate?
The IUPAC name of 7-methyltridecyl prop-2-enoate (CID 139834261) is 7-methyltridecyl prop-2-enoate.
What is the SMILES notation for 7-methyltridecyl prop-2-enoate?
The canonical SMILES for 7-methyltridecyl prop-2-enoate is C=CC(=O)OCCCCCCC(C)CCCCCC.
What is the InChIKey of 7-methyltridecyl prop-2-enoate?
The InChIKey is VJNCMHGCZZNOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-4-6-7-10-13-16(3)14-11-8-9-12-15-19-17(18)5-2/h5,16H,2,4,6-15H2,1,3H3.
What are the key properties of 7-methyltridecyl prop-2-enoate?
7-methyltridecyl prop-2-enoate has a molecular weight of 268.44 g/mol, XLogP of 5.27, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyltridecyl prop-2-enoate is sourced from PubChem (CID 139834261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).