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

C32H56O6 — CID 54213115

IUPAC1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-yl acetate
SMILESCCCCCC(C=CC1(CCCCCCCOC2CCCCO2)CCCC1OC1CCCCO1)OC(C)=O
InChIInChI=1S/C32H56O6/c1-3-4-8-16-28(37-27(2)33)20-23-32(22-15-17-29(32)38-31-19-10-14-26-36-31)21-11-6-5-7-12-24-34-30-18-9-13-25-35-30/h20,23,28-31H,3-19,21-22,24-26H2,1-2H3
InChIKeyPXHUCMHCLAOHSE-UHFFFAOYSA-N
MW536.79 g/mol
LogP8.02
Rot. Bonds18

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

1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-yl acetate (PubChem CID 54213115) has the molecular formula C32H56O6 and a molecular weight of 536.79 g/mol. Its IUPAC name is 1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-yl acetate.

Molecular Properties

Compound Name1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-yl acetate
PubChem CID54213115
Molecular FormulaC32H56O6
Molecular Weight536.79 g/mol
Exact Mass536.41
IUPAC Name1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-yl acetate
SMILESCCCCCC(C=CC1(CCCCCCCOC2CCCCO2)CCCC1OC1CCCCO1)OC(C)=O
InChIInChI=1S/C32H56O6/c1-3-4-8-16-28(37-27(2)33)20-23-32(22-15-17-29(32)38-31-19-10-14-26-36-31)21-11-6-5-7-12-24-34-30-18-9-13-25-35-30/h20,23,28-31H,3-19,21-22,24-26H2,1-2H3
InChIKeyPXHUCMHCLAOHSE-UHFFFAOYSA-N
XLogP8.02
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.79
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-yl acetate?
The IUPAC name of 1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-yl acetate (CID 54213115) is 1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-yl acetate.
What is the SMILES notation for 1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-yl acetate?
The canonical SMILES for 1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-yl acetate is CCCCCC(C=CC1(CCCCCCCOC2CCCCO2)CCCC1OC1CCCCO1)OC(C)=O.
What is the InChIKey of 1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-yl acetate?
The InChIKey is PXHUCMHCLAOHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O6/c1-3-4-8-16-28(37-27(2)33)20-23-32(22-15-17-29(32)38-31-19-10-14-26-36-31)21-11-6-5-7-12-24-34-30-18-9-13-25-35-30/h20,23,28-31H,3-19,21-22,24-26H2,1-2H3.
What are the key properties of 1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-yl acetate?
1-[2-(oxan-2-yloxy)-1-[7-(oxan-2-yloxy)heptyl]cyclopentyl]oct-1-en-3-yl acetate has a molecular weight of 536.79 g/mol, XLogP of 8.02, 18 rotatable bonds, 0 hydrogen bond donors, and 6 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-yl acetate is sourced from PubChem (CID 54213115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).