heptyl 2-ethylidenepentanoate

C14H26O2 — CID 175046581

IUPACheptyl 2-ethylidenepentanoate
SMILESCC=C(CCC)C(=O)OCCCCCCC
InChIInChI=1S/C14H26O2/c1-4-7-8-9-10-12-16-14(15)13(6-3)11-5-2/h6H,4-5,7-12H2,1-3H3
InChIKeyDZGGNGUTTDORGF-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.25
Rot. Bonds9

About heptyl 2-ethylidenepentanoate

heptyl 2-ethylidenepentanoate (PubChem CID 175046581) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is heptyl 2-ethylidenepentanoate.

Molecular Properties

Compound Nameheptyl 2-ethylidenepentanoate
PubChem CID175046581
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Nameheptyl 2-ethylidenepentanoate
SMILESCC=C(CCC)C(=O)OCCCCCCC
InChIInChI=1S/C14H26O2/c1-4-7-8-9-10-12-16-14(15)13(6-3)11-5-2/h6H,4-5,7-12H2,1-3H3
InChIKeyDZGGNGUTTDORGF-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

octadecyl 2-ethylideneicosanoate
CID 174753193
decyl (E)-2-ethylbut-2-enoate
CID 164546681
ditridecyl oxalate
CID 18377796
octadecyl 2-hydroxybut-2-enoate
CID 141498457
hexyl 2-aminobut-2-enoate
CID 141223654
undecyl (E)-2-methylbut-2-enoate
CID 91701896
dodecyl 2-aminobut-2-enoate
CID 154120313
dipentyl 2-ethylidenepropanedioate
CID 151511130
dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate
CID 88548872
nonyl 2-methylidenepentanoate
CID 90751965
octyl 2-methyl-3-propylhex-2-enoate
CID 175495507
octyl 2-butylpentadec-2-enoate
CID 57047688

Frequently Asked Questions

What is the IUPAC name of heptyl 2-ethylidenepentanoate?
The IUPAC name of heptyl 2-ethylidenepentanoate (CID 175046581) is heptyl 2-ethylidenepentanoate.
What is the SMILES notation for heptyl 2-ethylidenepentanoate?
The canonical SMILES for heptyl 2-ethylidenepentanoate is CC=C(CCC)C(=O)OCCCCCCC.
What is the InChIKey of heptyl 2-ethylidenepentanoate?
The InChIKey is DZGGNGUTTDORGF-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/h6H,4-5,7-12H2,1-3H3.
What are the key properties of heptyl 2-ethylidenepentanoate?
heptyl 2-ethylidenepentanoate 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-ethylidenepentanoate is sourced from PubChem (CID 175046581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).