butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate

C28H46O6 — CID 54040162

IUPACbutyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate
SMILESCCCCCC(=CC=C1CC[C@@H](OC(C)=O)[C@@H]1CCCCCCC(=O)OCCCC)OC(C)=O
InChIInChI=1S/C28H46O6/c1-5-7-11-14-25(33-22(3)29)19-17-24-18-20-27(34-23(4)30)26(24)15-12-9-10-13-16-28(31)32-21-8-6-2/h17,19,26-27H,5-16,18,20-21H2,1-4H3/t26-,27-/m1/s1
InChIKeyLLTGZJBNRACLMB-KAYWLYCHSA-N
MW478.67 g/mol
LogP6.97
Rot. Bonds17

About butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate

butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate (PubChem CID 54040162) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate.

Molecular Properties

Compound Namebutyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate
PubChem CID54040162
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Namebutyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate
SMILESCCCCCC(=CC=C1CC[C@@H](OC(C)=O)[C@@H]1CCCCCCC(=O)OCCCC)OC(C)=O
InChIInChI=1S/C28H46O6/c1-5-7-11-14-25(33-22(3)29)19-17-24-18-20-27(34-23(4)30)26(24)15-12-9-10-13-16-28(31)32-21-8-6-2/h17,19,26-27H,5-16,18,20-21H2,1-4H3/t26-,27-/m1/s1
InChIKeyLLTGZJBNRACLMB-KAYWLYCHSA-N
XLogP6.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate?
The IUPAC name of butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate (CID 54040162) is butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate.
What is the SMILES notation for butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate?
The canonical SMILES for butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate is CCCCCC(=CC=C1CC[C@@H](OC(C)=O)[C@@H]1CCCCCCC(=O)OCCCC)OC(C)=O.
What is the InChIKey of butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate?
The InChIKey is LLTGZJBNRACLMB-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H46O6/c1-5-7-11-14-25(33-22(3)29)19-17-24-18-20-27(34-23(4)30)26(24)15-12-9-10-13-16-28(31)32-21-8-6-2/h17,19,26-27H,5-16,18,20-21H2,1-4H3/t26-,27-/m1/s1.
What are the key properties of butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate?
butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate has a molecular weight of 478.67 g/mol, XLogP of 6.97, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate is sourced from PubChem (CID 54040162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).