7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid

C30H50O7 — CID 22794408

IUPAC7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid
SMILESCCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCC(OC1CCCCO1)(OC1CCCCO1)C(=O)O
InChIInChI=1S/C30H50O7/c1-2-3-4-5-6-8-15-24-19-20-26(31)25(24)16-9-7-12-21-30(29(32)33,36-27-17-10-13-22-34-27)37-28-18-11-14-23-35-28/h8,15,24-25,27-28H,2-7,9-14,16-23H2,1H3,(H,32,33)/b15-8+/t24-,25+,27?,28?,30?/m0/s1
InChIKeyHEUJEKWXZZMSGN-QYWIKIPYSA-N
MW522.72 g/mol
LogP6.93
Rot. Bonds17

About 7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid

7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid (PubChem CID 22794408) has the molecular formula C30H50O7 and a molecular weight of 522.72 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid
PubChem CID22794408
Molecular FormulaC30H50O7
Molecular Weight522.72 g/mol
Exact Mass522.36
IUPAC Name7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid
SMILESCCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCC(OC1CCCCO1)(OC1CCCCO1)C(=O)O
InChIInChI=1S/C30H50O7/c1-2-3-4-5-6-8-15-24-19-20-26(31)25(24)16-9-7-12-21-30(29(32)33,36-27-17-10-13-22-34-27)37-28-18-11-14-23-35-28/h8,15,24-25,27-28H,2-7,9-14,16-23H2,1H3,(H,32,33)/b15-8+/t24-,25+,27?,28?,30?/m0/s1
InChIKeyHEUJEKWXZZMSGN-QYWIKIPYSA-N
XLogP6.93
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.72
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid?
The IUPAC name of 7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid (CID 22794408) is 7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid is CCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCC(OC1CCCCO1)(OC1CCCCO1)C(=O)O.
What is the InChIKey of 7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid?
The InChIKey is HEUJEKWXZZMSGN-QYWIKIPYSA-N. The full InChI is InChI=1S/C30H50O7/c1-2-3-4-5-6-8-15-24-19-20-26(31)25(24)16-9-7-12-21-30(29(32)33,36-27-17-10-13-22-34-27)37-28-18-11-14-23-35-28/h8,15,24-25,27-28H,2-7,9-14,16-23H2,1H3,(H,32,33)/b15-8+/t24-,25+,27?,28?,30?/m0/s1.
What are the key properties of 7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid?
7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid has a molecular weight of 522.72 g/mol, XLogP of 6.93, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid is sourced from PubChem (CID 22794408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).