[3-propanoyloxy-2-[(E)-1-propanoyloxyprop-1-enyl]azulen-1-yl] propanoate

C22H24O6 — CID 10883509

IUPAC[3-propanoyloxy-2-[(E)-1-propanoyloxyprop-1-enyl]azulen-1-yl] propanoate
SMILESC/C=C(/OC(=O)CC)c1c(OC(=O)CC)c2cccccc-2c1OC(=O)CC
InChIInChI=1S/C22H24O6/c1-5-16(26-17(23)6-2)20-21(27-18(24)7-3)14-12-10-9-11-13-15(14)22(20)28-19(25)8-4/h5,9-13H,6-8H2,1-4H3/b16-5+
InChIKeyWXCQKKQKWNDHRN-FZSIALSZSA-N
MW384.43 g/mol
LogP4.74
Rot. Bonds7

About [3-propanoyloxy-2-[(E)-1-propanoyloxyprop-1-enyl]azulen-1-yl] propanoate

[3-propanoyloxy-2-[(E)-1-propanoyloxyprop-1-enyl]azulen-1-yl] propanoate (PubChem CID 10883509) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is [3-propanoyloxy-2-[(E)-1-propanoyloxyprop-1-enyl]azulen-1-yl] propanoate.

Molecular Properties

Compound Name[3-propanoyloxy-2-[(E)-1-propanoyloxyprop-1-enyl]azulen-1-yl] propanoate
PubChem CID10883509
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name[3-propanoyloxy-2-[(E)-1-propanoyloxyprop-1-enyl]azulen-1-yl] propanoate
SMILESC/C=C(/OC(=O)CC)c1c(OC(=O)CC)c2cccccc-2c1OC(=O)CC
InChIInChI=1S/C22H24O6/c1-5-16(26-17(23)6-2)20-21(27-18(24)7-3)14-12-10-9-11-13-15(14)22(20)28-19(25)8-4/h5,9-13H,6-8H2,1-4H3/b16-5+
InChIKeyWXCQKKQKWNDHRN-FZSIALSZSA-N
XLogP4.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-propanoyloxy-2-[(E)-1-propanoyloxyprop-1-enyl]azulen-1-yl] propanoate?
The IUPAC name of [3-propanoyloxy-2-[(E)-1-propanoyloxyprop-1-enyl]azulen-1-yl] propanoate (CID 10883509) is [3-propanoyloxy-2-[(E)-1-propanoyloxyprop-1-enyl]azulen-1-yl] propanoate.
What is the SMILES notation for [3-propanoyloxy-2-[(E)-1-propanoyloxyprop-1-enyl]azulen-1-yl] propanoate?
The canonical SMILES for [3-propanoyloxy-2-[(E)-1-propanoyloxyprop-1-enyl]azulen-1-yl] propanoate is C/C=C(/OC(=O)CC)c1c(OC(=O)CC)c2cccccc-2c1OC(=O)CC.
What is the InChIKey of [3-propanoyloxy-2-[(E)-1-propanoyloxyprop-1-enyl]azulen-1-yl] propanoate?
The InChIKey is WXCQKKQKWNDHRN-FZSIALSZSA-N. The full InChI is InChI=1S/C22H24O6/c1-5-16(26-17(23)6-2)20-21(27-18(24)7-3)14-12-10-9-11-13-15(14)22(20)28-19(25)8-4/h5,9-13H,6-8H2,1-4H3/b16-5+.
What are the key properties of [3-propanoyloxy-2-[(E)-1-propanoyloxyprop-1-enyl]azulen-1-yl] propanoate?
[3-propanoyloxy-2-[(E)-1-propanoyloxyprop-1-enyl]azulen-1-yl] propanoate has a molecular weight of 384.43 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-propanoyloxy-2-[(E)-1-propanoyloxyprop-1-enyl]azulen-1-yl] propanoate is sourced from PubChem (CID 10883509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).