(Z)-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid

C31H50O8 — CID 70612607

IUPAC(Z)-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid
SMILESCCCOC(C)(C)C/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C\CCC(OC1CCCCO1)(OC1CCCCO1)C(=O)O
InChIInChI=1S/C31H50O8/c1-4-21-37-30(2,3)19-12-13-24-17-18-26(32)25(24)14-6-5-9-20-31(29(33)34,38-27-15-7-10-22-35-27)39-28-16-8-11-23-36-28/h5-6,12-13,24-25,27-28H,4,7-11,14-23H2,1-3H3,(H,33,34)/b6-5-,13-12+/t24-,25+,27?,28?,31?/m0/s1
InChIKeySAVQONZRBOBDPE-WLLGAQFUSA-N
MW550.73 g/mol
LogP6.33
Rot. Bonds16

About (Z)-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid

(Z)-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid (PubChem CID 70612607) has the molecular formula C31H50O8 and a molecular weight of 550.73 g/mol. Its IUPAC name is (Z)-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid
PubChem CID70612607
Molecular FormulaC31H50O8
Molecular Weight550.73 g/mol
Exact Mass550.35
IUPAC Name(Z)-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid
SMILESCCCOC(C)(C)C/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C\CCC(OC1CCCCO1)(OC1CCCCO1)C(=O)O
InChIInChI=1S/C31H50O8/c1-4-21-37-30(2,3)19-12-13-24-17-18-26(32)25(24)14-6-5-9-20-31(29(33)34,38-27-15-7-10-22-35-27)39-28-16-8-11-23-36-28/h5-6,12-13,24-25,27-28H,4,7-11,14-23H2,1-3H3,(H,33,34)/b6-5-,13-12+/t24-,25+,27?,28?,31?/m0/s1
InChIKeySAVQONZRBOBDPE-WLLGAQFUSA-N
XLogP6.33
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.73
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid?
The IUPAC name of (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) is (Z)-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid is CCCOC(C)(C)C/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C\CCC(OC1CCCCO1)(OC1CCCCO1)C(=O)O.
What is the InChIKey of (Z)-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid?
The InChIKey is SAVQONZRBOBDPE-WLLGAQFUSA-N. The full InChI is InChI=1S/C31H50O8/c1-4-21-37-30(2,3)19-12-13-24-17-18-26(32)25(24)14-6-5-9-20-31(29(33)34,38-27-15-7-10-22-35-27)39-28-16-8-11-23-36-28/h5-6,12-13,24-25,27-28H,4,7-11,14-23H2,1-3H3,(H,33,34)/b6-5-,13-12+/t24-,25+,27?,28?,31?/m0/s1.
What are the key properties of (Z)-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid?
(Z)-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid has a molecular weight of 550.73 g/mol, XLogP of 6.33, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid is sourced from PubChem (CID 70612607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).