(E)-2-ethylhept-4-enoate

C9H15O2- — CID 23023844

IUPAC(E)-2-ethylhept-4-enoate
SMILESCC/C=C/CC(CC)C(=O)[O-]
InChIInChI=1S/C9H16O2/c1-3-5-6-7-8(4-2)9(10)11/h5-6,8H,3-4,7H2,1-2H3,(H,10,11)/p-1/b6-5+
InChIKeyAPIOQYRJKMQRPP-AATRIKPKSA-M
MW155.22 g/mol
LogP1.12
Rot. Bonds5

About (E)-2-ethylhept-4-enoate

(E)-2-ethylhept-4-enoate (PubChem CID 23023844) has the molecular formula C9H15O2- and a molecular weight of 155.22 g/mol. Its IUPAC name is (E)-2-ethylhept-4-enoate.

Molecular Properties

Compound Name(E)-2-ethylhept-4-enoate
PubChem CID23023844
Molecular FormulaC9H15O2-
Molecular Weight155.22 g/mol
Exact Mass155.11
IUPAC Name(E)-2-ethylhept-4-enoate
SMILESCC/C=C/CC(CC)C(=O)[O-]
InChIInChI=1S/C9H16O2/c1-3-5-6-7-8(4-2)9(10)11/h5-6,8H,3-4,7H2,1-2H3,(H,10,11)/p-1/b6-5+
InChIKeyAPIOQYRJKMQRPP-AATRIKPKSA-M
XLogP1.12
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

lithium 2-ethylbutanoate
CID 23681528
tris(2-ethylbutanoate);niobium(3+)
CID 173096666
ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
CID 91354101
bis(2-ethylbutanoate);propanedial
CID 21247443
sodium 2-(hydroxymethyl)butanoate
CID 23711714
1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
CID 42605702
chloro(dimethyl)stannanylium;2-ethylhexanoate
CID 88712033
(E)-2-butylhept-4-enoic acid
CID 166071472
dipotassium;2-ethylbutanedioate
CID 172823194
4-ethylnon-6-en-2-one
CID 59068753
2-ethylhexanoate;tritert-butylstannanylium
CID 87140511
dipotassium;2-oct-2-enylbutanedioate
CID 138395843

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethylhept-4-enoate?
The IUPAC name of (E)-2-ethylhept-4-enoate (CID 23023844) is (E)-2-ethylhept-4-enoate.
What is the SMILES notation for (E)-2-ethylhept-4-enoate?
The canonical SMILES for (E)-2-ethylhept-4-enoate is CC/C=C/CC(CC)C(=O)[O-].
What is the InChIKey of (E)-2-ethylhept-4-enoate?
The InChIKey is APIOQYRJKMQRPP-AATRIKPKSA-M. The full InChI is InChI=1S/C9H16O2/c1-3-5-6-7-8(4-2)9(10)11/h5-6,8H,3-4,7H2,1-2H3,(H,10,11)/p-1/b6-5+.
What are the key properties of (E)-2-ethylhept-4-enoate?
(E)-2-ethylhept-4-enoate has a molecular weight of 155.22 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethylhept-4-enoate is sourced from PubChem (CID 23023844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).