5-(cyclopenten-1-yl)-6-methyl-9-(oxan-2-yloxy)-3-oxotetradec-7-enoic acid

C25H40O5 — CID 70609850

IUPAC5-(cyclopenten-1-yl)-6-methyl-9-(oxan-2-yloxy)-3-oxotetradec-7-enoic acid
SMILESCCCCCC(C=CC(C)C(CC(=O)CC(=O)O)C1=CCCC1)OC1CCCCO1
InChIInChI=1S/C25H40O5/c1-3-4-5-12-22(30-25-13-8-9-16-29-25)15-14-19(2)23(20-10-6-7-11-20)17-21(26)18-24(27)28/h10,14-15,19,22-23,25H,3-9,11-13,16-18H2,1-2H3,(H,27,28)
InChIKeyQMYCJOGUOGLWHK-UHFFFAOYSA-N
MW420.59 g/mol
LogP5.83
Rot. Bonds14

About 5-(cyclopenten-1-yl)-6-methyl-9-(oxan-2-yloxy)-3-oxotetradec-7-enoic acid

5-(cyclopenten-1-yl)-6-methyl-9-(oxan-2-yloxy)-3-oxotetradec-7-enoic acid (PubChem CID 70609850) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is 5-(cyclopenten-1-yl)-6-methyl-9-(oxan-2-yloxy)-3-oxotetradec-7-enoic acid.

Molecular Properties

Compound Name5-(cyclopenten-1-yl)-6-methyl-9-(oxan-2-yloxy)-3-oxotetradec-7-enoic acid
PubChem CID70609850
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name5-(cyclopenten-1-yl)-6-methyl-9-(oxan-2-yloxy)-3-oxotetradec-7-enoic acid
SMILESCCCCCC(C=CC(C)C(CC(=O)CC(=O)O)C1=CCCC1)OC1CCCCO1
InChIInChI=1S/C25H40O5/c1-3-4-5-12-22(30-25-13-8-9-16-29-25)15-14-19(2)23(20-10-6-7-11-20)17-21(26)18-24(27)28/h10,14-15,19,22-23,25H,3-9,11-13,16-18H2,1-2H3,(H,27,28)
InChIKeyQMYCJOGUOGLWHK-UHFFFAOYSA-N
XLogP5.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[(E,4R)-dodec-2-en-4-yl]oxyoxane
CID 102392946
2-oct-1-en-3-yloxyoxane
CID 10727282
(5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid
CID 67855716
[(1S,2S)-2-acetyloxy-5-hydroxy-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopent-3-en-1-yl] acetate
CID 70593471
2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid
CID 14852585
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid
CID 18639601
(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid
CID 101131263
tributyl-[3-(oxan-2-yloxy)undec-1-enyl]stannane
CID 67865469
methyl 5-[2-[(1E,3E)-5-(oxan-2-yloxy)trideca-1,3-dienyl]phenyl]-5-oxopentanoate
CID 14582854
(Z)-7-[(1S,5R)-5-[(E,3R)-3-(oxan-2-yloxy)oct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 70458815
2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyheptylidene]dodecanoic acid
CID 67855741
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-2-enoic acid
CID 67855834

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopenten-1-yl)-6-methyl-9-(oxan-2-yloxy)-3-oxotetradec-7-enoic acid?
The IUPAC name of 5-(cyclopenten-1-yl)-6-methyl-9-(oxan-2-yloxy)-3-oxotetradec-7-enoic acid (CID 70609850) is 5-(cyclopenten-1-yl)-6-methyl-9-(oxan-2-yloxy)-3-oxotetradec-7-enoic acid.
What is the SMILES notation for 5-(cyclopenten-1-yl)-6-methyl-9-(oxan-2-yloxy)-3-oxotetradec-7-enoic acid?
The canonical SMILES for 5-(cyclopenten-1-yl)-6-methyl-9-(oxan-2-yloxy)-3-oxotetradec-7-enoic acid is CCCCCC(C=CC(C)C(CC(=O)CC(=O)O)C1=CCCC1)OC1CCCCO1.
What is the InChIKey of 5-(cyclopenten-1-yl)-6-methyl-9-(oxan-2-yloxy)-3-oxotetradec-7-enoic acid?
The InChIKey is QMYCJOGUOGLWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5/c1-3-4-5-12-22(30-25-13-8-9-16-29-25)15-14-19(2)23(20-10-6-7-11-20)17-21(26)18-24(27)28/h10,14-15,19,22-23,25H,3-9,11-13,16-18H2,1-2H3,(H,27,28).
What are the key properties of 5-(cyclopenten-1-yl)-6-methyl-9-(oxan-2-yloxy)-3-oxotetradec-7-enoic acid?
5-(cyclopenten-1-yl)-6-methyl-9-(oxan-2-yloxy)-3-oxotetradec-7-enoic acid has a molecular weight of 420.59 g/mol, XLogP of 5.83, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopenten-1-yl)-6-methyl-9-(oxan-2-yloxy)-3-oxotetradec-7-enoic acid is sourced from PubChem (CID 70609850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).