propan-2-yl (Z)-7-[(1R,5S)-2-oxo-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopent-3-en-1-yl]hept-5-enoate

C25H40O5 — CID 59773088

IUPACpropan-2-yl (Z)-7-[(1R,5S)-2-oxo-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCCCC1(CC[C@H]2C=CC(=O)[C@@H]2C/C=C\CCCC(=O)OC(C)C)OCCO1
InChIInChI=1S/C25H40O5/c1-4-5-10-16-25(28-18-19-29-25)17-15-21-13-14-23(26)22(21)11-8-6-7-9-12-24(27)30-20(2)3/h6,8,13-14,20-22H,4-5,7,9-12,15-19H2,1-3H3/b8-6-/t21-,22-/m1/s1
InChIKeyWXDYZQMYNGRIIC-PUZSOODZSA-N
MW420.59 g/mol
LogP5.53
Rot. Bonds14

About propan-2-yl (Z)-7-[(1R,5S)-2-oxo-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopent-3-en-1-yl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,5S)-2-oxo-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopent-3-en-1-yl]hept-5-enoate (PubChem CID 59773088) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,5S)-2-oxo-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopent-3-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,5S)-2-oxo-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopent-3-en-1-yl]hept-5-enoate
PubChem CID59773088
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Namepropan-2-yl (Z)-7-[(1R,5S)-2-oxo-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCCCC1(CC[C@H]2C=CC(=O)[C@@H]2C/C=C\CCCC(=O)OC(C)C)OCCO1
InChIInChI=1S/C25H40O5/c1-4-5-10-16-25(28-18-19-29-25)17-15-21-13-14-23(26)22(21)11-8-6-7-9-12-24(27)30-20(2)3/h6,8,13-14,20-22H,4-5,7,9-12,15-19H2,1-3H3/b8-6-/t21-,22-/m1/s1
InChIKeyWXDYZQMYNGRIIC-PUZSOODZSA-N
XLogP5.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 propan-2-yl (Z)-7-[(1R,5S)-2-oxo-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopent-3-en-1-yl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,5S)-2-oxo-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopent-3-en-1-yl]hept-5-enoate (CID 59773088) is propan-2-yl (Z)-7-[(1R,5S)-2-oxo-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopent-3-en-1-yl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,5S)-2-oxo-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopent-3-en-1-yl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,5S)-2-oxo-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopent-3-en-1-yl]hept-5-enoate is CCCCCC1(CC[C@H]2C=CC(=O)[C@@H]2C/C=C\CCCC(=O)OC(C)C)OCCO1.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,5S)-2-oxo-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopent-3-en-1-yl]hept-5-enoate?
The InChIKey is WXDYZQMYNGRIIC-PUZSOODZSA-N. The full InChI is InChI=1S/C25H40O5/c1-4-5-10-16-25(28-18-19-29-25)17-15-21-13-14-23(26)22(21)11-8-6-7-9-12-24(27)30-20(2)3/h6,8,13-14,20-22H,4-5,7,9-12,15-19H2,1-3H3/b8-6-/t21-,22-/m1/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,5S)-2-oxo-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopent-3-en-1-yl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,5S)-2-oxo-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopent-3-en-1-yl]hept-5-enoate has a molecular weight of 420.59 g/mol, XLogP of 5.53, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1R,5S)-2-oxo-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopent-3-en-1-yl]hept-5-enoate is sourced from PubChem (CID 59773088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).