(Z)-2-[(E)-5-cyclopentylpent-3-enyl]-3-(oxan-2-yloxy)dec-3-enoic acid

C25H42O4 — CID 22801306

IUPAC(Z)-2-[(E)-5-cyclopentylpent-3-enyl]-3-(oxan-2-yloxy)dec-3-enoic acid
SMILESCCCCCC/C=C(\OC1CCCCO1)C(CC/C=C/CC1CCCC1)C(=O)O
InChIInChI=1S/C25H42O4/c1-2-3-4-5-9-18-23(29-24-19-12-13-20-28-24)22(25(26)27)17-8-6-7-14-21-15-10-11-16-21/h6-7,18,21-22,24H,2-5,8-17,19-20H2,1H3,(H,26,27)/b7-6+,23-18-
InChIKeySSJVTUNXBRDVJB-PUDIDAECSA-N
MW406.61 g/mol
LogP7.00
Rot. Bonds14

About (Z)-2-[(E)-5-cyclopentylpent-3-enyl]-3-(oxan-2-yloxy)dec-3-enoic acid

(Z)-2-[(E)-5-cyclopentylpent-3-enyl]-3-(oxan-2-yloxy)dec-3-enoic acid (PubChem CID 22801306) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is (Z)-2-[(E)-5-cyclopentylpent-3-enyl]-3-(oxan-2-yloxy)dec-3-enoic acid.

Molecular Properties

Compound Name(Z)-2-[(E)-5-cyclopentylpent-3-enyl]-3-(oxan-2-yloxy)dec-3-enoic acid
PubChem CID22801306
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name(Z)-2-[(E)-5-cyclopentylpent-3-enyl]-3-(oxan-2-yloxy)dec-3-enoic acid
SMILESCCCCCC/C=C(\OC1CCCCO1)C(CC/C=C/CC1CCCC1)C(=O)O
InChIInChI=1S/C25H42O4/c1-2-3-4-5-9-18-23(29-24-19-12-13-20-28-24)22(25(26)27)17-8-6-7-14-21-15-10-11-16-21/h6-7,18,21-22,24H,2-5,8-17,19-20H2,1H3,(H,26,27)/b7-6+,23-18-
InChIKeySSJVTUNXBRDVJB-PUDIDAECSA-N
XLogP7.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(1-iodonon-2-en-2-yloxy)oxane
CID 57013558
(2R)-2-[(E)-dodec-5-enoxy]oxane
CID 125486255
oxan-2-yl octanoate
CID 23405562
2-[(6Z,12Z)-octadeca-6,12-dienoxy]oxane
CID 163386037
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
2-[(E)-dec-3-enoxy]oxane
CID 15649194
methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate
CID 10992948
3-(oxan-2-yloxy)tetradec-2-enal
CID 173358094
(Z)-heptadec-11-en-1-ol;2-(oxan-2-yloxy)oxane
CID 86737423
(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid
CID 101131263
7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid
CID 154478842
methyl 7-[(1R,2S)-2-oct-1-enylcyclopentyl]-2-(oxan-2-yloxy)hept-5-enoate
CID 70519486

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(E)-5-cyclopentylpent-3-enyl]-3-(oxan-2-yloxy)dec-3-enoic acid?
The IUPAC name of (Z)-2-[(E)-5-cyclopentylpent-3-enyl]-3-(oxan-2-yloxy)dec-3-enoic acid (CID 22801306) is (Z)-2-[(E)-5-cyclopentylpent-3-enyl]-3-(oxan-2-yloxy)dec-3-enoic acid.
What is the SMILES notation for (Z)-2-[(E)-5-cyclopentylpent-3-enyl]-3-(oxan-2-yloxy)dec-3-enoic acid?
The canonical SMILES for (Z)-2-[(E)-5-cyclopentylpent-3-enyl]-3-(oxan-2-yloxy)dec-3-enoic acid is CCCCCC/C=C(\OC1CCCCO1)C(CC/C=C/CC1CCCC1)C(=O)O.
What is the InChIKey of (Z)-2-[(E)-5-cyclopentylpent-3-enyl]-3-(oxan-2-yloxy)dec-3-enoic acid?
The InChIKey is SSJVTUNXBRDVJB-PUDIDAECSA-N. The full InChI is InChI=1S/C25H42O4/c1-2-3-4-5-9-18-23(29-24-19-12-13-20-28-24)22(25(26)27)17-8-6-7-14-21-15-10-11-16-21/h6-7,18,21-22,24H,2-5,8-17,19-20H2,1H3,(H,26,27)/b7-6+,23-18-.
What are the key properties of (Z)-2-[(E)-5-cyclopentylpent-3-enyl]-3-(oxan-2-yloxy)dec-3-enoic acid?
(Z)-2-[(E)-5-cyclopentylpent-3-enyl]-3-(oxan-2-yloxy)dec-3-enoic acid has a molecular weight of 406.61 g/mol, XLogP of 7.00, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(E)-5-cyclopentylpent-3-enyl]-3-(oxan-2-yloxy)dec-3-enoic acid is sourced from PubChem (CID 22801306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).