2-[(1S,2S,3S)-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]acetaldehyde

C25H42O5 — CID 56976996

IUPAC2-[(1S,2S,3S)-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]acetaldehyde
SMILESCCCCCCC=C(OC1CCCCO1)[C@H]1[C@H](CC=O)CC[C@@H]1OC1CCCCO1
InChIInChI=1S/C25H42O5/c1-2-3-4-5-6-11-21(29-23-12-7-9-18-27-23)25-20(16-17-26)14-15-22(25)30-24-13-8-10-19-28-24/h11,17,20,22-25H,2-10,12-16,18-19H2,1H3/t20-,22-,23?,24?,25+/m0/s1
InChIKeyYQMHJUXITKJBAS-RWAUBKLTSA-N
MW422.61 g/mol
LogP5.91
Rot. Bonds12

About 2-[(1S,2S,3S)-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]acetaldehyde

2-[(1S,2S,3S)-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]acetaldehyde (PubChem CID 56976996) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is 2-[(1S,2S,3S)-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2S,3S)-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]acetaldehyde
PubChem CID56976996
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Name2-[(1S,2S,3S)-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]acetaldehyde
SMILESCCCCCCC=C(OC1CCCCO1)[C@H]1[C@H](CC=O)CC[C@@H]1OC1CCCCO1
InChIInChI=1S/C25H42O5/c1-2-3-4-5-6-11-21(29-23-12-7-9-18-27-23)25-20(16-17-26)14-15-22(25)30-24-13-8-10-19-28-24/h11,17,20,22-25H,2-10,12-16,18-19H2,1H3/t20-,22-,23?,24?,25+/m0/s1
InChIKeyYQMHJUXITKJBAS-RWAUBKLTSA-N
XLogP5.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-iodonon-2-en-2-yloxy)oxane
CID 57013558
(Z)-heptadec-11-en-1-ol;2-(oxan-2-yloxy)oxane
CID 86737423
2-[(2R,3S,4S)-3-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]ethanol
CID 70624262
3-(oxan-2-yloxy)tetradec-2-enal
CID 173358094
oxan-2-yl octanoate
CID 23405562
hexadec-11-en-1-ol;2-(oxan-2-yloxy)oxane
CID 70568383
(Z)-2-[(E)-5-cyclopentylpent-3-enyl]-3-(oxan-2-yloxy)dec-3-enoic acid
CID 22801306
2,2-dimethyldodec-3-en-1-ol;2-(oxan-2-yloxy)oxane
CID 70507744
(2R)-2-[(E)-dodec-5-enoxy]oxane
CID 125486255
2-[(6Z,12Z)-octadeca-6,12-dienoxy]oxane
CID 163386037
methyl 6-hept-1-enyl-4-(oxan-2-yloxy)-2-oxobicyclo[3.1.0]hexane-1-carboxylate
CID 70586280
2-[(E)-dec-3-enoxy]oxane
CID 15649194

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3S)-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]acetaldehyde?
The IUPAC name of 2-[(1S,2S,3S)-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]acetaldehyde (CID 56976996) is 2-[(1S,2S,3S)-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]acetaldehyde.
What is the SMILES notation for 2-[(1S,2S,3S)-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]acetaldehyde?
The canonical SMILES for 2-[(1S,2S,3S)-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]acetaldehyde is CCCCCCC=C(OC1CCCCO1)[C@H]1[C@H](CC=O)CC[C@@H]1OC1CCCCO1.
What is the InChIKey of 2-[(1S,2S,3S)-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]acetaldehyde?
The InChIKey is YQMHJUXITKJBAS-RWAUBKLTSA-N. The full InChI is InChI=1S/C25H42O5/c1-2-3-4-5-6-11-21(29-23-12-7-9-18-27-23)25-20(16-17-26)14-15-22(25)30-24-13-8-10-19-28-24/h11,17,20,22-25H,2-10,12-16,18-19H2,1H3/t20-,22-,23?,24?,25+/m0/s1.
What are the key properties of 2-[(1S,2S,3S)-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]acetaldehyde?
2-[(1S,2S,3S)-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]acetaldehyde has a molecular weight of 422.61 g/mol, XLogP of 5.91, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3S)-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]acetaldehyde is sourced from PubChem (CID 56976996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).