tridecyl 2-methylpent-4-enoate

C19H36O2 — CID 20579575

IUPACtridecyl 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C19H36O2/c1-4-6-7-8-9-10-11-12-13-14-15-17-21-19(20)18(3)16-5-2/h5,18H,2,4,6-17H2,1,3H3
InChIKeyQHJVHHWMUTUGCA-UHFFFAOYSA-N
MW296.50 g/mol
LogP6.05
Rot. Bonds15

About tridecyl 2-methylpent-4-enoate

tridecyl 2-methylpent-4-enoate (PubChem CID 20579575) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is tridecyl 2-methylpent-4-enoate.

Molecular Properties

Compound Nametridecyl 2-methylpent-4-enoate
PubChem CID20579575
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Nametridecyl 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C19H36O2/c1-4-6-7-8-9-10-11-12-13-14-15-17-21-19(20)18(3)16-5-2/h5,18H,2,4,6-17H2,1,3H3
InChIKeyQHJVHHWMUTUGCA-UHFFFAOYSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.05
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

9-Decenyl acetate
CID 39801
10-Undecen-1-yl acetate
CID 61035
Isobutyl 10-undecenoate
CID 79457
9-Octadecenoic acid (9Z)-, 2-methylpropyl ester
CID 6436361
Rescalure
CID 10934002
Heptyl Undecylenate
CID 109641
Isodecyl Oleate
CID 6436737
Ethylhexyl Oleate
CID 6438028
Hexyl 2-methyl-4-pentenoate
CID 57351134
7Z,13Z,16Z,19Z-Docosatetraenyl isobutyrate
CID 15096494
Butanoic acid, 2-methyl-, 5-hexen-1-yl ester
CID 58240624
Non-8-enyl acetate
CID 15673852

Frequently Asked Questions

What is the IUPAC name of tridecyl 2-methylpent-4-enoate?
The IUPAC name of tridecyl 2-methylpent-4-enoate (CID 20579575) is tridecyl 2-methylpent-4-enoate.
What is the SMILES notation for tridecyl 2-methylpent-4-enoate?
The canonical SMILES for tridecyl 2-methylpent-4-enoate is C=CCC(C)C(=O)OCCCCCCCCCCCCC.
What is the InChIKey of tridecyl 2-methylpent-4-enoate?
The InChIKey is QHJVHHWMUTUGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-4-6-7-8-9-10-11-12-13-14-15-17-21-19(20)18(3)16-5-2/h5,18H,2,4,6-17H2,1,3H3.
What are the key properties of tridecyl 2-methylpent-4-enoate?
tridecyl 2-methylpent-4-enoate has a molecular weight of 296.50 g/mol, XLogP of 6.05, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 2-methylpent-4-enoate is sourced from PubChem (CID 20579575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).