7-[(1S,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid

C31H54O7 — CID 70515880

IUPAC7-[(1S,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid
SMILESCCCOC(C)(C)C/C=C/[C@H]1CCC[C@@H]1CCCCCC(OC1CCCCO1)(OC1CCCCO1)C(=O)O
InChIInChI=1S/C31H54O7/c1-4-22-36-30(2,3)20-13-17-26-16-12-15-25(26)14-6-5-9-21-31(29(32)33,37-27-18-7-10-23-34-27)38-28-19-8-11-24-35-28/h13,17,25-28H,4-12,14-16,18-24H2,1-3H3,(H,32,33)/b17-13+/t25-,26+,27?,28?,31?/m0/s1
InChIKeyBGHUMNPTHITFLU-NLROLVBFSA-N
MW538.77 g/mol
LogP7.37
Rot. Bonds17

About 7-[(1S,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid

7-[(1S,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid (PubChem CID 70515880) has the molecular formula C31H54O7 and a molecular weight of 538.77 g/mol. Its IUPAC name is 7-[(1S,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid
PubChem CID70515880
Molecular FormulaC31H54O7
Molecular Weight538.77 g/mol
Exact Mass538.39
IUPAC Name7-[(1S,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid
SMILESCCCOC(C)(C)C/C=C/[C@H]1CCC[C@@H]1CCCCCC(OC1CCCCO1)(OC1CCCCO1)C(=O)O
InChIInChI=1S/C31H54O7/c1-4-22-36-30(2,3)20-13-17-26-16-12-15-25(26)14-6-5-9-21-31(29(32)33,37-27-18-7-10-23-34-27)38-28-19-8-11-24-35-28/h13,17,25-28H,4-12,14-16,18-24H2,1-3H3,(H,32,33)/b17-13+/t25-,26+,27?,28?,31?/m0/s1
InChIKeyBGHUMNPTHITFLU-NLROLVBFSA-N
XLogP7.37
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.77
LogP ≤ 57.37
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'}

Analyze 7-[(1S,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic 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 7-[(1S,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid?
The IUPAC name of 7-[(1S,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid (CID 70515880) is 7-[(1S,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid.
What is the SMILES notation for 7-[(1S,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid?
The canonical SMILES for 7-[(1S,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid is CCCOC(C)(C)C/C=C/[C@H]1CCC[C@@H]1CCCCCC(OC1CCCCO1)(OC1CCCCO1)C(=O)O.
What is the InChIKey of 7-[(1S,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid?
The InChIKey is BGHUMNPTHITFLU-NLROLVBFSA-N. The full InChI is InChI=1S/C31H54O7/c1-4-22-36-30(2,3)20-13-17-26-16-12-15-25(26)14-6-5-9-21-31(29(32)33,37-27-18-7-10-23-34-27)38-28-19-8-11-24-35-28/h13,17,25-28H,4-12,14-16,18-24H2,1-3H3,(H,32,33)/b17-13+/t25-,26+,27?,28?,31?/m0/s1.
What are the key properties of 7-[(1S,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid?
7-[(1S,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid has a molecular weight of 538.77 g/mol, XLogP of 7.37, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid is sourced from PubChem (CID 70515880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).