propan-2-yl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate

C27H44O5 — CID 59823850

IUPACpropan-2-yl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCCCCCC1(CC[C@H]2C=CC(=O)C2C/C=C\CCCC(=O)OC(C)C)OCCO1
InChIInChI=1S/C27H44O5/c1-4-5-6-9-12-18-27(30-20-21-31-27)19-17-23-15-16-25(28)24(23)13-10-7-8-11-14-26(29)32-22(2)3/h7,10,15-16,22-24H,4-6,8-9,11-14,17-21H2,1-3H3/b10-7-/t23-,24?/m1/s1
InChIKeyIUZBXZZGMFPWCE-WCCOQOFTSA-N
MW448.64 g/mol
LogP6.31
Rot. Bonds16

About propan-2-yl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate

propan-2-yl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate (PubChem CID 59823850) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
PubChem CID59823850
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Namepropan-2-yl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCCCCCC1(CC[C@H]2C=CC(=O)C2C/C=C\CCCC(=O)OC(C)C)OCCO1
InChIInChI=1S/C27H44O5/c1-4-5-6-9-12-18-27(30-20-21-31-27)19-17-23-15-16-25(28)24(23)13-10-7-8-11-14-26(29)32-22(2)3/h7,10,15-16,22-24H,4-6,8-9,11-14,17-21H2,1-3H3/b10-7-/t23-,24?/m1/s1
InChIKeyIUZBXZZGMFPWCE-WCCOQOFTSA-N
XLogP6.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 56.31
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-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate (CID 59823850) is propan-2-yl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate is CCCCCCCC1(CC[C@H]2C=CC(=O)C2C/C=C\CCCC(=O)OC(C)C)OCCO1.
What is the InChIKey of propan-2-yl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The InChIKey is IUZBXZZGMFPWCE-WCCOQOFTSA-N. The full InChI is InChI=1S/C27H44O5/c1-4-5-6-9-12-18-27(30-20-21-31-27)19-17-23-15-16-25(28)24(23)13-10-7-8-11-14-26(29)32-22(2)3/h7,10,15-16,22-24H,4-6,8-9,11-14,17-21H2,1-3H3/b10-7-/t23-,24?/m1/s1.
What are the key properties of propan-2-yl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
propan-2-yl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate has a molecular weight of 448.64 g/mol, XLogP of 6.31, 16 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-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate is sourced from PubChem (CID 59823850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).