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

C30H47NO7 — CID 22799118

IUPAC7-[(1R,2R)-2-[(E)-7-cyanohept-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid
SMILESN#CCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCC(OC1CCCCO1)(OC1CCCCO1)C(=O)O
InChIInChI=1S/C30H47NO7/c31-21-11-4-2-1-3-6-14-24-18-19-26(32)25(24)15-7-5-10-20-30(29(33)34,37-27-16-8-12-22-35-27)38-28-17-9-13-23-36-28/h6,14,24-25,27-28H,1-5,7-13,15-20,22-23H2,(H,33,34)/b14-6+/t24-,25+,27?,28?,30?/m0/s1
InChIKeyWYZVACRUUHRYAY-WISIEADLSA-N
MW533.71 g/mol
LogP6.43
Rot. Bonds17

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

7-[(1R,2R)-2-[(E)-7-cyanohept-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid (PubChem CID 22799118) has the molecular formula C30H47NO7 and a molecular weight of 533.71 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[(E)-7-cyanohept-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[(E)-7-cyanohept-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid
PubChem CID22799118
Molecular FormulaC30H47NO7
Molecular Weight533.71 g/mol
Exact Mass533.34
IUPAC Name7-[(1R,2R)-2-[(E)-7-cyanohept-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid
SMILESN#CCCCCC/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCC(OC1CCCCO1)(OC1CCCCO1)C(=O)O
InChIInChI=1S/C30H47NO7/c31-21-11-4-2-1-3-6-14-24-18-19-26(32)25(24)15-7-5-10-20-30(29(33)34,37-27-16-8-12-22-35-27)38-28-17-9-13-23-36-28/h6,14,24-25,27-28H,1-5,7-13,15-20,22-23H2,(H,33,34)/b14-6+/t24-,25+,27?,28?,30?/m0/s1
InChIKeyWYZVACRUUHRYAY-WISIEADLSA-N
XLogP6.43
TPSA115.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid
CID 22794408
7-[(1S,2S)-2-oct-1-enylcyclopentyl]-2-(oxan-2-yloxy)heptanoic acid
CID 53797793
7-[(1R,2S)-2-oct-4-enyl-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid
CID 53810153
7-[(1R,2S)-2-oct-4-ynyl-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid
CID 54171930
(Z)-7-[(1R,2R)-2-[(4R)-4-methyloctyl]cyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid
CID 68117978
methyl 7-[(1R,2S,5R)-2-hydroxy-5-oct-1-enylcyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoate
CID 68123830
7-[(1R,2S,5R)-2-hydroxy-5-oct-1-enylcyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid
CID 68124696
(Z)-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid
CID 68128553
(Z)-7-[(1R,2S)-2-(4,4-dimethyloctyl)-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid
CID 68142476
7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)heptanoic acid
CID 70496117
7-[(1S,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid
CID 70515880
(Z)-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid
CID 70612607

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[(E)-7-cyanohept-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid?
The IUPAC name of 7-[(1R,2R)-2-[(E)-7-cyanohept-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid (CID 22799118) is 7-[(1R,2R)-2-[(E)-7-cyanohept-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[(E)-7-cyanohept-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[(E)-7-cyanohept-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid is N#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)-7-cyanohept-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid?
The InChIKey is WYZVACRUUHRYAY-WISIEADLSA-N. The full InChI is InChI=1S/C30H47NO7/c31-21-11-4-2-1-3-6-14-24-18-19-26(32)25(24)15-7-5-10-20-30(29(33)34,37-27-16-8-12-22-35-27)38-28-17-9-13-23-36-28/h6,14,24-25,27-28H,1-5,7-13,15-20,22-23H2,(H,33,34)/b14-6+/t24-,25+,27?,28?,30?/m0/s1.
What are the key properties of 7-[(1R,2R)-2-[(E)-7-cyanohept-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid?
7-[(1R,2R)-2-[(E)-7-cyanohept-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid has a molecular weight of 533.71 g/mol, XLogP of 6.43, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[(E)-7-cyanohept-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid is sourced from PubChem (CID 22799118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).