pentan-3-yl (E)-hex-3-enoate

C11H20O2 — CID 20667360

IUPACpentan-3-yl (E)-hex-3-enoate
SMILESCC/C=C/CC(=O)OC(CC)CC
InChIInChI=1S/C11H20O2/c1-4-7-8-9-11(12)13-10(5-2)6-3/h7-8,10H,4-6,9H2,1-3H3/b8-7+
InChIKeyIPLBQNQWMWFNNJ-BQYQJAHWSA-N
MW184.28 g/mol
LogP3.07
Rot. Bonds6

About pentan-3-yl (E)-hex-3-enoate

pentan-3-yl (E)-hex-3-enoate (PubChem CID 20667360) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is pentan-3-yl (E)-hex-3-enoate.

Molecular Properties

Compound Namepentan-3-yl (E)-hex-3-enoate
PubChem CID20667360
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namepentan-3-yl (E)-hex-3-enoate
SMILESCC/C=C/CC(=O)OC(CC)CC
InChIInChI=1S/C11H20O2/c1-4-7-8-9-11(12)13-10(5-2)6-3/h7-8,10H,4-6,9H2,1-3H3/b8-7+
InChIKeyIPLBQNQWMWFNNJ-BQYQJAHWSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.07
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

6-nona-3,6-dienoyloxyoct-3-enoic acid
CID 54247799
2-methylpentan-3-yl (3Z,6Z)-nona-3,6-dienoate
CID 155014233
2,3-di(propanoyloxy)propyl hex-3-enoate
CID 123578202
methane;[2-[(3Z,6Z)-nona-3,6-dienoyl]oxy-3-[(3Z,6Z)-octa-3,6-dienoyl]oxypropyl] (3Z,6Z,9Z)-dodeca-3,6,9-trienoate
CID 159752025
[3-carboxy-2-[(3E,7E)-deca-3,7-dienoyl]oxypropyl]-trimethylazanium
CID 156961552
[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 165315320
[3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptatriacontanoate
CID 165268566
[3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate
CID 165261007
[3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate
CID 165231502
[3-dodecanoyloxy-2-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxypropyl] heptadecanoate
CID 138164458
[3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] nonacosanoate
CID 165201918
[3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tetracosanoate
CID 165181747

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl (E)-hex-3-enoate?
The IUPAC name of pentan-3-yl (E)-hex-3-enoate (CID 20667360) is pentan-3-yl (E)-hex-3-enoate.
What is the SMILES notation for pentan-3-yl (E)-hex-3-enoate?
The canonical SMILES for pentan-3-yl (E)-hex-3-enoate is CC/C=C/CC(=O)OC(CC)CC.
What is the InChIKey of pentan-3-yl (E)-hex-3-enoate?
The InChIKey is IPLBQNQWMWFNNJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-7-8-9-11(12)13-10(5-2)6-3/h7-8,10H,4-6,9H2,1-3H3/b8-7+.
What are the key properties of pentan-3-yl (E)-hex-3-enoate?
pentan-3-yl (E)-hex-3-enoate has a molecular weight of 184.28 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl (E)-hex-3-enoate is sourced from PubChem (CID 20667360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).