(3,7-dimethyl-6,8-dioxoisochromen-7-yl) (E)-octadec-9-enoate

C29H42O5 — CID 163184244

IUPAC(3,7-dimethyl-6,8-dioxoisochromen-7-yl) (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC1(C)C(=O)C=C2C=C(C)OC=C2C1=O
InChIInChI=1S/C29H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(31)34-29(3)26(30)21-24-20-23(2)33-22-25(24)28(29)32/h11-12,20-22H,4-10,13-19H2,1-3H3/b12-11+
InChIKeyIBSPQJYONRFSNR-VAWYXSNFSA-N
MW470.65 g/mol
LogP7.22
Rot. Bonds16

About (3,7-dimethyl-6,8-dioxoisochromen-7-yl) (E)-octadec-9-enoate

(3,7-dimethyl-6,8-dioxoisochromen-7-yl) (E)-octadec-9-enoate (PubChem CID 163184244) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is (3,7-dimethyl-6,8-dioxoisochromen-7-yl) (E)-octadec-9-enoate.

Molecular Properties

Compound Name(3,7-dimethyl-6,8-dioxoisochromen-7-yl) (E)-octadec-9-enoate
PubChem CID163184244
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name(3,7-dimethyl-6,8-dioxoisochromen-7-yl) (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC1(C)C(=O)C=C2C=C(C)OC=C2C1=O
InChIInChI=1S/C29H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(31)34-29(3)26(30)21-24-20-23(2)33-22-25(24)28(29)32/h11-12,20-22H,4-10,13-19H2,1-3H3/b12-11+
InChIKeyIBSPQJYONRFSNR-VAWYXSNFSA-N
XLogP7.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,7-dimethyl-6,8-dioxoisochromen-7-yl) (E)-octadec-9-enoate?
The IUPAC name of (3,7-dimethyl-6,8-dioxoisochromen-7-yl) (E)-octadec-9-enoate (CID 163184244) is (3,7-dimethyl-6,8-dioxoisochromen-7-yl) (E)-octadec-9-enoate.
What is the SMILES notation for (3,7-dimethyl-6,8-dioxoisochromen-7-yl) (E)-octadec-9-enoate?
The canonical SMILES for (3,7-dimethyl-6,8-dioxoisochromen-7-yl) (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OC1(C)C(=O)C=C2C=C(C)OC=C2C1=O.
What is the InChIKey of (3,7-dimethyl-6,8-dioxoisochromen-7-yl) (E)-octadec-9-enoate?
The InChIKey is IBSPQJYONRFSNR-VAWYXSNFSA-N. The full InChI is InChI=1S/C29H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(31)34-29(3)26(30)21-24-20-23(2)33-22-25(24)28(29)32/h11-12,20-22H,4-10,13-19H2,1-3H3/b12-11+.
What are the key properties of (3,7-dimethyl-6,8-dioxoisochromen-7-yl) (E)-octadec-9-enoate?
(3,7-dimethyl-6,8-dioxoisochromen-7-yl) (E)-octadec-9-enoate has a molecular weight of 470.65 g/mol, XLogP of 7.22, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dimethyl-6,8-dioxoisochromen-7-yl) (E)-octadec-9-enoate is sourced from PubChem (CID 163184244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).