methyl 5-[2-[(1E,3E)-5-(oxan-2-yloxy)trideca-1,3-dienyl]phenyl]-5-oxopentanoate

C30H44O5 — CID 14582854

IUPACmethyl 5-[2-[(1E,3E)-5-(oxan-2-yloxy)trideca-1,3-dienyl]phenyl]-5-oxopentanoate
SMILESCCCCCCCCC(/C=C/C=C/c1ccccc1C(=O)CCCC(=O)OC)OC1CCCCO1
InChIInChI=1S/C30H44O5/c1-3-4-5-6-7-8-18-26(35-30-23-13-14-24-34-30)19-11-9-16-25-17-10-12-20-27(25)28(31)21-15-22-29(32)33-2/h9-12,16-17,19-20,26,30H,3-8,13-15,18,21-24H2,1-2H3/b16-9+,19-11+
InChIKeyUNCYXOKIUYSAIT-HVWAQGSWSA-N
MW484.68 g/mol
LogP7.44
Rot. Bonds17

About methyl 5-[2-[(1E,3E)-5-(oxan-2-yloxy)trideca-1,3-dienyl]phenyl]-5-oxopentanoate

methyl 5-[2-[(1E,3E)-5-(oxan-2-yloxy)trideca-1,3-dienyl]phenyl]-5-oxopentanoate (PubChem CID 14582854) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is methyl 5-[2-[(1E,3E)-5-(oxan-2-yloxy)trideca-1,3-dienyl]phenyl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[2-[(1E,3E)-5-(oxan-2-yloxy)trideca-1,3-dienyl]phenyl]-5-oxopentanoate
PubChem CID14582854
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Namemethyl 5-[2-[(1E,3E)-5-(oxan-2-yloxy)trideca-1,3-dienyl]phenyl]-5-oxopentanoate
SMILESCCCCCCCCC(/C=C/C=C/c1ccccc1C(=O)CCCC(=O)OC)OC1CCCCO1
InChIInChI=1S/C30H44O5/c1-3-4-5-6-7-8-18-26(35-30-23-13-14-24-34-30)19-11-9-16-25-17-10-12-20-27(25)28(31)21-15-22-29(32)33-2/h9-12,16-17,19-20,26,30H,3-8,13-15,18,21-24H2,1-2H3/b16-9+,19-11+
InChIKeyUNCYXOKIUYSAIT-HVWAQGSWSA-N
XLogP7.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[2-[(1E,3E)-5-(oxan-2-yloxy)trideca-1,3-dienyl]phenyl]-5-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate
CID 90780469
2-[(E,4R)-dodec-2-en-4-yl]oxyoxane
CID 102392946
methyl (Z)-7-fluoro-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate
CID 70488382
methyl (5R)-5-(oxan-2-yloxy)-5-phenylpentanoate
CID 135016792
methyl (7S)-7-fluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate
CID 57303379
methyl (5E)-5-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 70409256
methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate
CID 70623069
methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate
CID 10992948
[(1S,2S)-2-acetyloxy-5-hydroxy-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopent-3-en-1-yl] acetate
CID 70593471
methyl 5-[(3aR,5R,6S,6aS)-5-(oxan-2-yloxy)-6-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
CID 54497343
cis-(3S,5R)-1-(7-methoxy-7-oxohept-2-enyl)-5-[3-(oxan-2-yloxy)oct-1-enyl]-2-oxocyclopentane-1,3-dicarboxylic acid
CID 70615466
tributyl-[3-(oxan-2-yloxy)undec-1-enyl]stannane
CID 67865469

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(1E,3E)-5-(oxan-2-yloxy)trideca-1,3-dienyl]phenyl]-5-oxopentanoate?
The IUPAC name of methyl 5-[2-[(1E,3E)-5-(oxan-2-yloxy)trideca-1,3-dienyl]phenyl]-5-oxopentanoate (CID 14582854) is methyl 5-[2-[(1E,3E)-5-(oxan-2-yloxy)trideca-1,3-dienyl]phenyl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[2-[(1E,3E)-5-(oxan-2-yloxy)trideca-1,3-dienyl]phenyl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[2-[(1E,3E)-5-(oxan-2-yloxy)trideca-1,3-dienyl]phenyl]-5-oxopentanoate is CCCCCCCCC(/C=C/C=C/c1ccccc1C(=O)CCCC(=O)OC)OC1CCCCO1.
What is the InChIKey of methyl 5-[2-[(1E,3E)-5-(oxan-2-yloxy)trideca-1,3-dienyl]phenyl]-5-oxopentanoate?
The InChIKey is UNCYXOKIUYSAIT-HVWAQGSWSA-N. The full InChI is InChI=1S/C30H44O5/c1-3-4-5-6-7-8-18-26(35-30-23-13-14-24-34-30)19-11-9-16-25-17-10-12-20-27(25)28(31)21-15-22-29(32)33-2/h9-12,16-17,19-20,26,30H,3-8,13-15,18,21-24H2,1-2H3/b16-9+,19-11+.
What are the key properties of methyl 5-[2-[(1E,3E)-5-(oxan-2-yloxy)trideca-1,3-dienyl]phenyl]-5-oxopentanoate?
methyl 5-[2-[(1E,3E)-5-(oxan-2-yloxy)trideca-1,3-dienyl]phenyl]-5-oxopentanoate has a molecular weight of 484.68 g/mol, XLogP of 7.44, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(1E,3E)-5-(oxan-2-yloxy)trideca-1,3-dienyl]phenyl]-5-oxopentanoate is sourced from PubChem (CID 14582854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).