(3,7-dimethyl-6,8-dioxoisochromen-7-yl) (9E,12E)-octadeca-9,12-dienoate

C29H40O5 — CID 163184243

IUPAC(3,7-dimethyl-6,8-dioxoisochromen-7-yl) (9E,12E)-octadeca-9,12-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OC1(C)C(=O)C=C2C=C(C)OC=C2C1=O
InChIInChI=1S/C29H40O5/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/h8-9,11-12,20-22H,4-7,10,13-19H2,1-3H3/b9-8+,12-11+
InChIKeyPEXQKYJISMRMBZ-MVKOLZDDSA-N
MW468.63 g/mol
LogP7.00
Rot. Bonds15

About (3,7-dimethyl-6,8-dioxoisochromen-7-yl) (9E,12E)-octadeca-9,12-dienoate

(3,7-dimethyl-6,8-dioxoisochromen-7-yl) (9E,12E)-octadeca-9,12-dienoate (PubChem CID 163184243) has the molecular formula C29H40O5 and a molecular weight of 468.63 g/mol. Its IUPAC name is (3,7-dimethyl-6,8-dioxoisochromen-7-yl) (9E,12E)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name(3,7-dimethyl-6,8-dioxoisochromen-7-yl) (9E,12E)-octadeca-9,12-dienoate
PubChem CID163184243
Molecular FormulaC29H40O5
Molecular Weight468.63 g/mol
Exact Mass468.29
IUPAC Name(3,7-dimethyl-6,8-dioxoisochromen-7-yl) (9E,12E)-octadeca-9,12-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OC1(C)C(=O)C=C2C=C(C)OC=C2C1=O
InChIInChI=1S/C29H40O5/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/h8-9,11-12,20-22H,4-7,10,13-19H2,1-3H3/b9-8+,12-11+
InChIKeyPEXQKYJISMRMBZ-MVKOLZDDSA-N
XLogP7.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 57.00
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'}

Analyze (3,7-dimethyl-6,8-dioxoisochromen-7-yl) (9E,12E)-octadeca-9,12-dienoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196
trimethylsilyl (13Z,16Z)-docosa-13,16-dienoate
CID 91696446
methyl icosa-8,11,14-trienoate
CID 519411
methyl octadeca-6,9-dienoate
CID 549027
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate
CID 124933434
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161

Frequently Asked Questions

What is the IUPAC name of (3,7-dimethyl-6,8-dioxoisochromen-7-yl) (9E,12E)-octadeca-9,12-dienoate?
The IUPAC name of (3,7-dimethyl-6,8-dioxoisochromen-7-yl) (9E,12E)-octadeca-9,12-dienoate (CID 163184243) is (3,7-dimethyl-6,8-dioxoisochromen-7-yl) (9E,12E)-octadeca-9,12-dienoate.
What is the SMILES notation for (3,7-dimethyl-6,8-dioxoisochromen-7-yl) (9E,12E)-octadeca-9,12-dienoate?
The canonical SMILES for (3,7-dimethyl-6,8-dioxoisochromen-7-yl) (9E,12E)-octadeca-9,12-dienoate is CCCCC/C=C/C/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) (9E,12E)-octadeca-9,12-dienoate?
The InChIKey is PEXQKYJISMRMBZ-MVKOLZDDSA-N. The full InChI is InChI=1S/C29H40O5/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/h8-9,11-12,20-22H,4-7,10,13-19H2,1-3H3/b9-8+,12-11+.
What are the key properties of (3,7-dimethyl-6,8-dioxoisochromen-7-yl) (9E,12E)-octadeca-9,12-dienoate?
(3,7-dimethyl-6,8-dioxoisochromen-7-yl) (9E,12E)-octadeca-9,12-dienoate has a molecular weight of 468.63 g/mol, XLogP of 7.00, 15 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) (9E,12E)-octadeca-9,12-dienoate is sourced from PubChem (CID 163184243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).