[(Z)-3-methyl-5-propanoyloxypent-3-enyl] propanoate

C12H20O4 — CID 146216389

IUPAC[(Z)-3-methyl-5-propanoyloxypent-3-enyl] propanoate
SMILESCCC(=O)OC/C=C(/C)CCOC(=O)CC
InChIInChI=1S/C12H20O4/c1-4-11(13)15-8-6-10(3)7-9-16-12(14)5-2/h6H,4-5,7-9H2,1-3H3/b10-6-
InChIKeyVVHRVIDSVRTHOX-POHAHGRESA-N
MW228.29 g/mol
LogP2.23
Rot. Bonds7

About [(Z)-3-methyl-5-propanoyloxypent-3-enyl] propanoate

[(Z)-3-methyl-5-propanoyloxypent-3-enyl] propanoate (PubChem CID 146216389) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is [(Z)-3-methyl-5-propanoyloxypent-3-enyl] propanoate.

Molecular Properties

Compound Name[(Z)-3-methyl-5-propanoyloxypent-3-enyl] propanoate
PubChem CID146216389
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name[(Z)-3-methyl-5-propanoyloxypent-3-enyl] propanoate
SMILESCCC(=O)OC/C=C(/C)CCOC(=O)CC
InChIInChI=1S/C12H20O4/c1-4-11(13)15-8-6-10(3)7-9-16-12(14)5-2/h6H,4-5,7-9H2,1-3H3/b10-6-
InChIKeyVVHRVIDSVRTHOX-POHAHGRESA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3E)-3,7-dimethylocta-3,6-dienyl] propanoate
CID 101283444
acetic acid;3,7-dimethylocta-2,7-dienyl propanoate;(7-methyl-3-methylideneoct-7-enyl) propanoate
CID 159355662
[(E)-3-methyl-7-methylidenenon-2-enyl] propanoate
CID 139354590
[(2E,7E)-3,7-dimethyloctadeca-2,7-dienyl] propanoate
CID 87130548
[(2E,4E)-3,5-dimethylocta-2,4-dienyl] propanoate
CID 101283079
1-hydroxy-2,6-dimethyl-8-propanoyloxyocta-2,6-diene-1-sulfonic acid
CID 154630188
(3-amino-3-oxopropyl) propanoate
CID 54518941
[(2E,6E)-3,5-dimethylocta-2,6-dienyl] propanoate
CID 101283081
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 118506626
propan-2-one;prop-2-enyl propanoate
CID 174904905
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-methyl-5-propanoyloxypent-3-enyl] propanoate?
The IUPAC name of [(Z)-3-methyl-5-propanoyloxypent-3-enyl] propanoate (CID 146216389) is [(Z)-3-methyl-5-propanoyloxypent-3-enyl] propanoate.
What is the SMILES notation for [(Z)-3-methyl-5-propanoyloxypent-3-enyl] propanoate?
The canonical SMILES for [(Z)-3-methyl-5-propanoyloxypent-3-enyl] propanoate is CCC(=O)OC/C=C(/C)CCOC(=O)CC.
What is the InChIKey of [(Z)-3-methyl-5-propanoyloxypent-3-enyl] propanoate?
The InChIKey is VVHRVIDSVRTHOX-POHAHGRESA-N. The full InChI is InChI=1S/C12H20O4/c1-4-11(13)15-8-6-10(3)7-9-16-12(14)5-2/h6H,4-5,7-9H2,1-3H3/b10-6-.
What are the key properties of [(Z)-3-methyl-5-propanoyloxypent-3-enyl] propanoate?
[(Z)-3-methyl-5-propanoyloxypent-3-enyl] propanoate has a molecular weight of 228.29 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-methyl-5-propanoyloxypent-3-enyl] propanoate is sourced from PubChem (CID 146216389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).