heptyl 2-methylpent-4-enoate

C13H24O2 — CID 91694789

IUPACheptyl 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OCCCCCCC
InChIInChI=1S/C13H24O2/c1-4-6-7-8-9-11-15-13(14)12(3)10-5-2/h5,12H,2,4,6-11H2,1,3H3
InChIKeyYYWMOBAOYMHVJR-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds9

About heptyl 2-methylpent-4-enoate

heptyl 2-methylpent-4-enoate (PubChem CID 91694789) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is heptyl 2-methylpent-4-enoate.

Molecular Properties

Compound Nameheptyl 2-methylpent-4-enoate
PubChem CID91694789
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameheptyl 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OCCCCCCC
InChIInChI=1S/C13H24O2/c1-4-6-7-8-9-11-15-13(14)12(3)10-5-2/h5,12H,2,4,6-11H2,1,3H3
InChIKeyYYWMOBAOYMHVJR-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
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

Ethyl 10-undecenoate
CID 12729
Butyl 10-undecenoate
CID 61027
Ethyl 9-decenoate
CID 522255
9-Decenyl acetate
CID 39801
10-Undecen-1-yl acetate
CID 61035
Isobutyl 10-undecenoate
CID 79457
Rhodinyl butyrate, (+-)-
CID 61093
Hexyl 2-methyl-4-pentenoate
CID 57351134
Rhodinyl isovalerate
CID 25113547
Rhodinyl butyrate
CID 71587790
Ethyl 7-octenoate
CID 544127
7Z,13Z,16Z,19Z-Docosatetraenyl isobutyrate
CID 15096494

Frequently Asked Questions

What is the IUPAC name of heptyl 2-methylpent-4-enoate?
The IUPAC name of heptyl 2-methylpent-4-enoate (CID 91694789) is heptyl 2-methylpent-4-enoate.
What is the SMILES notation for heptyl 2-methylpent-4-enoate?
The canonical SMILES for heptyl 2-methylpent-4-enoate is C=CCC(C)C(=O)OCCCCCCC.
What is the InChIKey of heptyl 2-methylpent-4-enoate?
The InChIKey is YYWMOBAOYMHVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-6-7-8-9-11-15-13(14)12(3)10-5-2/h5,12H,2,4,6-11H2,1,3H3.
What are the key properties of heptyl 2-methylpent-4-enoate?
heptyl 2-methylpent-4-enoate has a molecular weight of 212.33 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-methylpent-4-enoate is sourced from PubChem (CID 91694789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).