butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4,4-dimethyloct-2-enylidene)cyclopentyl]heptanoate

C30H50O6 — CID 54070235

IUPACbutyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4,4-dimethyloct-2-enylidene)cyclopentyl]heptanoate
SMILESCCCCOC(=O)CCCCCC[C@@H]1C(=CC=C(OC(C)=O)C(C)(C)CCCC)CC[C@H]1OC(C)=O
InChIInChI=1S/C30H50O6/c1-7-9-21-30(5,6)28(36-24(4)32)20-18-25-17-19-27(35-23(3)31)26(25)15-13-11-12-14-16-29(33)34-22-10-8-2/h18,20,26-27H,7-17,19,21-22H2,1-6H3/t26-,27-/m1/s1
InChIKeyMFXSYLPQGUYWHQ-KAYWLYCHSA-N
MW506.72 g/mol
LogP7.60
Rot. Bonds17

About butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4,4-dimethyloct-2-enylidene)cyclopentyl]heptanoate

butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4,4-dimethyloct-2-enylidene)cyclopentyl]heptanoate (PubChem CID 54070235) has the molecular formula C30H50O6 and a molecular weight of 506.72 g/mol. Its IUPAC name is butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4,4-dimethyloct-2-enylidene)cyclopentyl]heptanoate.

Molecular Properties

Compound Namebutyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4,4-dimethyloct-2-enylidene)cyclopentyl]heptanoate
PubChem CID54070235
Molecular FormulaC30H50O6
Molecular Weight506.72 g/mol
Exact Mass506.36
IUPAC Namebutyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4,4-dimethyloct-2-enylidene)cyclopentyl]heptanoate
SMILESCCCCOC(=O)CCCCCC[C@@H]1C(=CC=C(OC(C)=O)C(C)(C)CCCC)CC[C@H]1OC(C)=O
InChIInChI=1S/C30H50O6/c1-7-9-21-30(5,6)28(36-24(4)32)20-18-25-17-19-27(35-23(3)31)26(25)15-13-11-12-14-16-29(33)34-22-10-8-2/h18,20,26-27H,7-17,19,21-22H2,1-6H3/t26-,27-/m1/s1
InChIKeyMFXSYLPQGUYWHQ-KAYWLYCHSA-N
XLogP7.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 57.60
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-acetyloxy-4,4-dimethyloct-2-enylidene)cyclopentyl]heptanoate?
The IUPAC name of butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4,4-dimethyloct-2-enylidene)cyclopentyl]heptanoate (CID 54070235) is butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4,4-dimethyloct-2-enylidene)cyclopentyl]heptanoate.
What is the SMILES notation for butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4,4-dimethyloct-2-enylidene)cyclopentyl]heptanoate?
The canonical SMILES for butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4,4-dimethyloct-2-enylidene)cyclopentyl]heptanoate is CCCCOC(=O)CCCCCC[C@@H]1C(=CC=C(OC(C)=O)C(C)(C)CCCC)CC[C@H]1OC(C)=O.
What is the InChIKey of butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4,4-dimethyloct-2-enylidene)cyclopentyl]heptanoate?
The InChIKey is MFXSYLPQGUYWHQ-KAYWLYCHSA-N. The full InChI is InChI=1S/C30H50O6/c1-7-9-21-30(5,6)28(36-24(4)32)20-18-25-17-19-27(35-23(3)31)26(25)15-13-11-12-14-16-29(33)34-22-10-8-2/h18,20,26-27H,7-17,19,21-22H2,1-6H3/t26-,27-/m1/s1.
What are the key properties of butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4,4-dimethyloct-2-enylidene)cyclopentyl]heptanoate?
butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4,4-dimethyloct-2-enylidene)cyclopentyl]heptanoate has a molecular weight of 506.72 g/mol, XLogP of 7.60, 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-acetyloxy-4,4-dimethyloct-2-enylidene)cyclopentyl]heptanoate is sourced from PubChem (CID 54070235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).