heptyl 2-ethylpent-2-enoate

C14H26O2 — CID 175495324

IUPACheptyl 2-ethylpent-2-enoate
SMILESCCC=C(CC)C(=O)OCCCCCCC
InChIInChI=1S/C14H26O2/c1-4-7-8-9-10-12-16-14(15)13(6-3)11-5-2/h11H,4-10,12H2,1-3H3
InChIKeyNSWXZOSSWWPFFD-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.25
Rot. Bonds9

About heptyl 2-ethylpent-2-enoate

heptyl 2-ethylpent-2-enoate (PubChem CID 175495324) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is heptyl 2-ethylpent-2-enoate.

Molecular Properties

Compound Nameheptyl 2-ethylpent-2-enoate
PubChem CID175495324
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Nameheptyl 2-ethylpent-2-enoate
SMILESCCC=C(CC)C(=O)OCCCCCCC
InChIInChI=1S/C14H26O2/c1-4-7-8-9-10-12-16-14(15)13(6-3)11-5-2/h11H,4-10,12H2,1-3H3
InChIKeyNSWXZOSSWWPFFD-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.25
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

decyl (E)-2-ethylbut-2-enoate
CID 164546681
propyl 2-ethyldodec-2-enoate
CID 175495341
ditridecyl oxalate
CID 18377796
heptyl 2-ethylidenepentanoate
CID 175046581
octadecyl 2-ethylideneicosanoate
CID 174753193
dodecyl 2-pentylidenedecanoate
CID 173439479
octyl 2-butylpentadec-2-enoate
CID 57047688
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
4-methylpentyl 2-ethyloct-2-enoate
CID 175129437
octadecyl 2-hydroxybut-2-enoate
CID 141498457
hexyl 2-methylidenebutanoate;2-methylprop-1-ene
CID 88842326
hexyl 2-aminobut-2-enoate
CID 141223654

Frequently Asked Questions

What is the IUPAC name of heptyl 2-ethylpent-2-enoate?
The IUPAC name of heptyl 2-ethylpent-2-enoate (CID 175495324) is heptyl 2-ethylpent-2-enoate.
What is the SMILES notation for heptyl 2-ethylpent-2-enoate?
The canonical SMILES for heptyl 2-ethylpent-2-enoate is CCC=C(CC)C(=O)OCCCCCCC.
What is the InChIKey of heptyl 2-ethylpent-2-enoate?
The InChIKey is NSWXZOSSWWPFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-4-7-8-9-10-12-16-14(15)13(6-3)11-5-2/h11H,4-10,12H2,1-3H3.
What are the key properties of heptyl 2-ethylpent-2-enoate?
heptyl 2-ethylpent-2-enoate has a molecular weight of 226.36 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-ethylpent-2-enoate is sourced from PubChem (CID 175495324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).