[2-methyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl] carbonate

C25H39O7- — CID 71387803

IUPAC[2-methyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl] carbonate
SMILESCCCCCC(C=CC1C(C)=C(OC(=O)[O-])CC1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C25H40O7/c1-3-4-5-10-19(30-23-11-6-8-15-28-23)13-14-20-18(2)21(32-25(26)27)17-22(20)31-24-12-7-9-16-29-24/h13-14,19-20,22-24H,3-12,15-17H2,1-2H3,(H,26,27)/p-1
InChIKeyFLJDQEJKORTTKH-UHFFFAOYSA-M
MW451.58 g/mol
LogP4.60
Rot. Bonds11

About [2-methyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl] carbonate

[2-methyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl] carbonate (PubChem CID 71387803) has the molecular formula C25H39O7- and a molecular weight of 451.58 g/mol. Its IUPAC name is [2-methyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl] carbonate.

Molecular Properties

Compound Name[2-methyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl] carbonate
PubChem CID71387803
Molecular FormulaC25H39O7-
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Name[2-methyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl] carbonate
SMILESCCCCCC(C=CC1C(C)=C(OC(=O)[O-])CC1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C25H40O7/c1-3-4-5-10-19(30-23-11-6-8-15-28-23)13-14-20-18(2)21(32-25(26)27)17-22(20)31-24-12-7-9-16-29-24/h13-14,19-20,22-24H,3-12,15-17H2,1-2H3,(H,26,27)/p-1
InChIKeyFLJDQEJKORTTKH-UHFFFAOYSA-M
XLogP4.60
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [2-methyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl] carbonate?
The IUPAC name of [2-methyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl] carbonate (CID 71387803) is [2-methyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl] carbonate.
What is the SMILES notation for [2-methyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl] carbonate?
The canonical SMILES for [2-methyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl] carbonate is CCCCCC(C=CC1C(C)=C(OC(=O)[O-])CC1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of [2-methyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl] carbonate?
The InChIKey is FLJDQEJKORTTKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H40O7/c1-3-4-5-10-19(30-23-11-6-8-15-28-23)13-14-20-18(2)21(32-25(26)27)17-22(20)31-24-12-7-9-16-29-24/h13-14,19-20,22-24H,3-12,15-17H2,1-2H3,(H,26,27)/p-1.
What are the key properties of [2-methyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl] carbonate?
[2-methyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl] carbonate has a molecular weight of 451.58 g/mol, XLogP of 4.60, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl] carbonate is sourced from PubChem (CID 71387803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).