1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-ol

C30H54O5 — CID 54271737

IUPAC1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-ol
SMILESCCCCCC(O)C=CC1(CCCCCCCOC2CCCCO2)CCCC1OC1CCCCO1
InChIInChI=1S/C30H54O5/c1-2-3-7-15-26(31)19-22-30(21-14-16-27(30)35-29-18-9-13-25-34-29)20-10-5-4-6-11-23-32-28-17-8-12-24-33-28/h19,22,26-29,31H,2-18,20-21,23-25H2,1H3
InChIKeyRKPRDHHQOHZRFB-UHFFFAOYSA-N
MW494.76 g/mol
LogP7.45
Rot. Bonds17

About 1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-ol

1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-ol (PubChem CID 54271737) has the molecular formula C30H54O5 and a molecular weight of 494.76 g/mol. Its IUPAC name is 1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-ol.

Molecular Properties

Compound Name1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-ol
PubChem CID54271737
Molecular FormulaC30H54O5
Molecular Weight494.76 g/mol
Exact Mass494.40
IUPAC Name1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-ol
SMILESCCCCCC(O)C=CC1(CCCCCCCOC2CCCCO2)CCCC1OC1CCCCO1
InChIInChI=1S/C30H54O5/c1-2-3-7-15-26(31)19-22-30(21-14-16-27(30)35-29-18-9-13-25-34-29)20-10-5-4-6-11-23-32-28-17-8-12-24-33-28/h19,22,26-29,31H,2-18,20-21,23-25H2,1H3
InChIKeyRKPRDHHQOHZRFB-UHFFFAOYSA-N
XLogP7.45
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-ol?
The IUPAC name of 1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-ol (CID 54271737) is 1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-ol.
What is the SMILES notation for 1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-ol?
The canonical SMILES for 1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-ol is CCCCCC(O)C=CC1(CCCCCCCOC2CCCCO2)CCCC1OC1CCCCO1.
What is the InChIKey of 1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-ol?
The InChIKey is RKPRDHHQOHZRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O5/c1-2-3-7-15-26(31)19-22-30(21-14-16-27(30)35-29-18-9-13-25-34-29)20-10-5-4-6-11-23-32-28-17-8-12-24-33-28/h19,22,26-29,31H,2-18,20-21,23-25H2,1H3.
What are the key properties of 1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-ol?
1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-ol has a molecular weight of 494.76 g/mol, XLogP of 7.45, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-ol is sourced from PubChem (CID 54271737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).