pentan-3-yl 3-ethylpent-2-enoate

C12H22O2 — CID 86013962

IUPACpentan-3-yl 3-ethylpent-2-enoate
SMILESCCC(=CC(=O)OC(CC)CC)CC
InChIInChI=1S/C12H22O2/c1-5-10(6-2)9-12(13)14-11(7-3)8-4/h9,11H,5-8H2,1-4H3
InChIKeyDJIKMIFIVIIGNO-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.46
Rot. Bonds6

About pentan-3-yl 3-ethylpent-2-enoate

pentan-3-yl 3-ethylpent-2-enoate (PubChem CID 86013962) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is pentan-3-yl 3-ethylpent-2-enoate.

Molecular Properties

Compound Namepentan-3-yl 3-ethylpent-2-enoate
PubChem CID86013962
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namepentan-3-yl 3-ethylpent-2-enoate
SMILESCCC(=CC(=O)OC(CC)CC)CC
InChIInChI=1S/C12H22O2/c1-5-10(6-2)9-12(13)14-11(7-3)8-4/h9,11H,5-8H2,1-4H3
InChIKeyDJIKMIFIVIIGNO-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dipentan-3-yl hexa-2,4-dienedioate
CID 123772467
4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate
CID 91717412
1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate
CID 91721922
(E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid
CID 139892068
1-O-decyl 4-O-pentan-3-yl (E)-but-2-enedioate
CID 91737504
4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate
CID 91709992
pentan-3-yl 2,2-dimethylpropanoate
CID 58621886
(3R)-3-[(Z)-but-2-enoyl]oxypentanoic acid
CID 170989002
pentan-3-yl (E)-hex-3-enoate
CID 20667360
1-cyanobutan-2-yl prop-2-enoate
CID 57224639
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
dodecan-3-yl prop-2-enoate
CID 543279

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 3-ethylpent-2-enoate?
The IUPAC name of pentan-3-yl 3-ethylpent-2-enoate (CID 86013962) is pentan-3-yl 3-ethylpent-2-enoate.
What is the SMILES notation for pentan-3-yl 3-ethylpent-2-enoate?
The canonical SMILES for pentan-3-yl 3-ethylpent-2-enoate is CCC(=CC(=O)OC(CC)CC)CC.
What is the InChIKey of pentan-3-yl 3-ethylpent-2-enoate?
The InChIKey is DJIKMIFIVIIGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-10(6-2)9-12(13)14-11(7-3)8-4/h9,11H,5-8H2,1-4H3.
What are the key properties of pentan-3-yl 3-ethylpent-2-enoate?
pentan-3-yl 3-ethylpent-2-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 3-ethylpent-2-enoate is sourced from PubChem (CID 86013962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).