tert-butyl 6-(5-heptyl-2-oct-1-ynyl-4-oxocyclopent-2-en-1-yl)oxyhexanoate

C30H50O4 — CID 73227090

IUPACtert-butyl 6-(5-heptyl-2-oct-1-ynyl-4-oxocyclopent-2-en-1-yl)oxyhexanoate
SMILESCCCCCCC#CC1=CC(=O)C(CCCCCCC)C1OCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C30H50O4/c1-6-8-10-12-14-16-20-25-24-27(31)26(21-17-13-11-9-7-2)29(25)33-23-19-15-18-22-28(32)34-30(3,4)5/h24,26,29H,6-15,17-19,21-23H2,1-5H3
InChIKeyIPLRCAZYGULWBD-UHFFFAOYSA-N
MW474.73 g/mol
LogP7.73
Rot. Bonds17

About tert-butyl 6-(5-heptyl-2-oct-1-ynyl-4-oxocyclopent-2-en-1-yl)oxyhexanoate

tert-butyl 6-(5-heptyl-2-oct-1-ynyl-4-oxocyclopent-2-en-1-yl)oxyhexanoate (PubChem CID 73227090) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is tert-butyl 6-(5-heptyl-2-oct-1-ynyl-4-oxocyclopent-2-en-1-yl)oxyhexanoate.

Molecular Properties

Compound Nametert-butyl 6-(5-heptyl-2-oct-1-ynyl-4-oxocyclopent-2-en-1-yl)oxyhexanoate
PubChem CID73227090
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Nametert-butyl 6-(5-heptyl-2-oct-1-ynyl-4-oxocyclopent-2-en-1-yl)oxyhexanoate
SMILESCCCCCCC#CC1=CC(=O)C(CCCCCCC)C1OCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C30H50O4/c1-6-8-10-12-14-16-20-25-24-27(31)26(21-17-13-11-9-7-2)29(25)33-23-19-15-18-22-28(32)34-30(3,4)5/h24,26,29H,6-15,17-19,21-23H2,1-5H3
InChIKeyIPLRCAZYGULWBD-UHFFFAOYSA-N
XLogP7.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 6-(5-heptyl-2-oct-1-ynyl-4-oxocyclopent-2-en-1-yl)oxyhexanoate with MolForge

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Launch Full Analysis

Related Compounds

(1''R*,5''R*)-6-(5-Heptyl-2-Iodo-4-oxocyclopent-2-enyloxy)hexanoic Acid
CID 15984029
6-((1S,5R)-5-heptyl-4-oxocyclopent-2-enyloxy)hexanoic acid
CID 16046722
Eunicea sesquiterpenoid 7
CID 11703004
6-[(1R,5R)-5-heptyl-2-oct-1-ynyl-4-oxocyclopent-2-en-1-yl]oxyhexanoic acid
CID 16046718
6-[(1S,5R)-5-heptyl-2-oct-1-ynyl-4-oxocyclopent-2-en-1-yl]oxyhexanoic acid
CID 16222636
6-[(1S,5R)-5-heptyl-2-iodo-4-oxocyclopent-2-en-1-yl]oxyhexanoic acid
CID 44591830
Gersemolide
CID 12000066
(6E,10R,14E,15aS)-3,6,10,14-tetramethyl-4,5,8,9,10,12,13,15a-octahydrocyclotetradeca[b]furan-2,11-dione
CID 15523780
Sarcostolide G
CID 24970509
Ipomeamaronolide
CID 101593496
6-((1R,5R)-5-heptyl-4-oxocyclopent-2-enyloxy)hexanoic acid
CID 16046721
Homoancepsenolide acetate
CID 10366521

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5-heptyl-2-oct-1-ynyl-4-oxocyclopent-2-en-1-yl)oxyhexanoate?
The IUPAC name of tert-butyl 6-(5-heptyl-2-oct-1-ynyl-4-oxocyclopent-2-en-1-yl)oxyhexanoate (CID 73227090) is tert-butyl 6-(5-heptyl-2-oct-1-ynyl-4-oxocyclopent-2-en-1-yl)oxyhexanoate.
What is the SMILES notation for tert-butyl 6-(5-heptyl-2-oct-1-ynyl-4-oxocyclopent-2-en-1-yl)oxyhexanoate?
The canonical SMILES for tert-butyl 6-(5-heptyl-2-oct-1-ynyl-4-oxocyclopent-2-en-1-yl)oxyhexanoate is CCCCCCC#CC1=CC(=O)C(CCCCCCC)C1OCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-(5-heptyl-2-oct-1-ynyl-4-oxocyclopent-2-en-1-yl)oxyhexanoate?
The InChIKey is IPLRCAZYGULWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O4/c1-6-8-10-12-14-16-20-25-24-27(31)26(21-17-13-11-9-7-2)29(25)33-23-19-15-18-22-28(32)34-30(3,4)5/h24,26,29H,6-15,17-19,21-23H2,1-5H3.
What are the key properties of tert-butyl 6-(5-heptyl-2-oct-1-ynyl-4-oxocyclopent-2-en-1-yl)oxyhexanoate?
tert-butyl 6-(5-heptyl-2-oct-1-ynyl-4-oxocyclopent-2-en-1-yl)oxyhexanoate has a molecular weight of 474.73 g/mol, XLogP of 7.73, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(5-heptyl-2-oct-1-ynyl-4-oxocyclopent-2-en-1-yl)oxyhexanoate is sourced from PubChem (CID 73227090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).