(16-methoxy-16-oxohexadecyl) (2E,4E)-octadeca-2,4-dienoate

C35H64O4 — CID 19755631

IUPAC(16-methoxy-16-oxohexadecyl) (2E,4E)-octadeca-2,4-dienoate
SMILESCCCCCCCCCCCCC/C=C/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C35H64O4/c1-3-4-5-6-7-8-9-10-11-13-17-20-23-26-29-32-35(37)39-33-30-27-24-21-18-15-12-14-16-19-22-25-28-31-34(36)38-2/h23,26,29,32H,3-22,24-25,27-28,30-31,33H2,1-2H3/b26-23+,32-29+
InChIKeyKJFQDMUDMKMDNS-YLIHOBOPSA-N
MW548.89 g/mol
LogP10.98
Rot. Bonds30

About (16-methoxy-16-oxohexadecyl) (2E,4E)-octadeca-2,4-dienoate

(16-methoxy-16-oxohexadecyl) (2E,4E)-octadeca-2,4-dienoate (PubChem CID 19755631) has the molecular formula C35H64O4 and a molecular weight of 548.89 g/mol. Its IUPAC name is (16-methoxy-16-oxohexadecyl) (2E,4E)-octadeca-2,4-dienoate.

Molecular Properties

Compound Name(16-methoxy-16-oxohexadecyl) (2E,4E)-octadeca-2,4-dienoate
PubChem CID19755631
Molecular FormulaC35H64O4
Molecular Weight548.89 g/mol
Exact Mass548.48
IUPAC Name(16-methoxy-16-oxohexadecyl) (2E,4E)-octadeca-2,4-dienoate
SMILESCCCCCCCCCCCCC/C=C/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C35H64O4/c1-3-4-5-6-7-8-9-10-11-13-17-20-23-26-29-32-35(37)39-33-30-27-24-21-18-15-12-14-16-19-22-25-28-31-34(36)38-2/h23,26,29,32H,3-22,24-25,27-28,30-31,33H2,1-2H3/b26-23+,32-29+
InChIKeyKJFQDMUDMKMDNS-YLIHOBOPSA-N
XLogP10.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.89
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (16-methoxy-16-oxohexadecyl) (2E,4E)-octadeca-2,4-dienoate with MolForge

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Related Compounds

[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate
CID 172556529
propyl octadeca-2,4-dienoate
CID 87964592
propyl dodeca-2,4-dienoate
CID 91204454
methyl (9E,11E)-hexadeca-9,11-dienoate
CID 175988172
methyl hexadeca-9,11-dienoate
CID 71381501
methyl 5-[[(3Z,5E)-dodeca-3,5-dienyl]carbamoyloxy]pentanoate
CID 142063474
methyl (9E,11E,13E)-octadeca-9,11,13-trienoate
CID 6433658
heptadecyl octadeca-9,11,13-trienoate
CID 168953218
heptyl octadeca-9,11,13-trienoate
CID 142761442
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-12-enoate
CID 5364503

Frequently Asked Questions

What is the IUPAC name of (16-methoxy-16-oxohexadecyl) (2E,4E)-octadeca-2,4-dienoate?
The IUPAC name of (16-methoxy-16-oxohexadecyl) (2E,4E)-octadeca-2,4-dienoate (CID 19755631) is (16-methoxy-16-oxohexadecyl) (2E,4E)-octadeca-2,4-dienoate.
What is the SMILES notation for (16-methoxy-16-oxohexadecyl) (2E,4E)-octadeca-2,4-dienoate?
The canonical SMILES for (16-methoxy-16-oxohexadecyl) (2E,4E)-octadeca-2,4-dienoate is CCCCCCCCCCCCC/C=C/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of (16-methoxy-16-oxohexadecyl) (2E,4E)-octadeca-2,4-dienoate?
The InChIKey is KJFQDMUDMKMDNS-YLIHOBOPSA-N. The full InChI is InChI=1S/C35H64O4/c1-3-4-5-6-7-8-9-10-11-13-17-20-23-26-29-32-35(37)39-33-30-27-24-21-18-15-12-14-16-19-22-25-28-31-34(36)38-2/h23,26,29,32H,3-22,24-25,27-28,30-31,33H2,1-2H3/b26-23+,32-29+.
What are the key properties of (16-methoxy-16-oxohexadecyl) (2E,4E)-octadeca-2,4-dienoate?
(16-methoxy-16-oxohexadecyl) (2E,4E)-octadeca-2,4-dienoate has a molecular weight of 548.89 g/mol, XLogP of 10.98, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (16-methoxy-16-oxohexadecyl) (2E,4E)-octadeca-2,4-dienoate is sourced from PubChem (CID 19755631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).