methyl 3-butyl-2-(2-methoxy-2-oxoethyl)cyclopenta-1,3-diene-1-carboxylate

C14H20O4 — CID 14172289

IUPACmethyl 3-butyl-2-(2-methoxy-2-oxoethyl)cyclopenta-1,3-diene-1-carboxylate
SMILESCCCCC1=CCC(C(=O)OC)=C1CC(=O)OC
InChIInChI=1S/C14H20O4/c1-4-5-6-10-7-8-11(14(16)18-3)12(10)9-13(15)17-2/h7H,4-6,8-9H2,1-3H3
InChIKeyBKBGOTHNYIBSQZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.54
Rot. Bonds6

About methyl 3-butyl-2-(2-methoxy-2-oxoethyl)cyclopenta-1,3-diene-1-carboxylate

methyl 3-butyl-2-(2-methoxy-2-oxoethyl)cyclopenta-1,3-diene-1-carboxylate (PubChem CID 14172289) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 3-butyl-2-(2-methoxy-2-oxoethyl)cyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-2-(2-methoxy-2-oxoethyl)cyclopenta-1,3-diene-1-carboxylate
PubChem CID14172289
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl 3-butyl-2-(2-methoxy-2-oxoethyl)cyclopenta-1,3-diene-1-carboxylate
SMILESCCCCC1=CCC(C(=O)OC)=C1CC(=O)OC
InChIInChI=1S/C14H20O4/c1-4-5-6-10-7-8-11(14(16)18-3)12(10)9-13(15)17-2/h7H,4-6,8-9H2,1-3H3
InChIKeyBKBGOTHNYIBSQZ-UHFFFAOYSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Hexyl-3-methylmaleic anhydride
CID 11127184
Methyl cyclohex-1-ene-1-carboxylate
CID 87647
1-Cyclohexene-1,2-dicarboxylic acid, 1,2-dimethyl ester
CID 78039
3-Hexylfuran-2,5-dione
CID 15882442
Dimethyl 2-decenedioate
CID 5463644
rel-(+)-(10R)-cembra-1E,3E,7E,11Z,15-pentaen-20,10-olide
CID 70698063
rel-(+)-(10R)-cembra-1Z,3Z,7E,11Z,15-pentaen-20,10-olide
CID 70698064
Dimethyl decendioate
CID 523493
Chaetomellic Acid B Anhydride
CID 10314856
ChaetomellicAcidBAnhydride-d3
CID 53842596
Dimethyl traumatate
CID 5362710
3-Hexyl-4-methoxy-6-pentylpyran-2-one
CID 24795380

Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-2-(2-methoxy-2-oxoethyl)cyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of methyl 3-butyl-2-(2-methoxy-2-oxoethyl)cyclopenta-1,3-diene-1-carboxylate (CID 14172289) is methyl 3-butyl-2-(2-methoxy-2-oxoethyl)cyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 3-butyl-2-(2-methoxy-2-oxoethyl)cyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 3-butyl-2-(2-methoxy-2-oxoethyl)cyclopenta-1,3-diene-1-carboxylate is CCCCC1=CCC(C(=O)OC)=C1CC(=O)OC.
What is the InChIKey of methyl 3-butyl-2-(2-methoxy-2-oxoethyl)cyclopenta-1,3-diene-1-carboxylate?
The InChIKey is BKBGOTHNYIBSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-5-6-10-7-8-11(14(16)18-3)12(10)9-13(15)17-2/h7H,4-6,8-9H2,1-3H3.
What are the key properties of methyl 3-butyl-2-(2-methoxy-2-oxoethyl)cyclopenta-1,3-diene-1-carboxylate?
methyl 3-butyl-2-(2-methoxy-2-oxoethyl)cyclopenta-1,3-diene-1-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-2-(2-methoxy-2-oxoethyl)cyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 14172289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).