methyl 3-tert-butylcyclopentene-1-carboxylate

C11H18O2 — CID 15330595

IUPACmethyl 3-tert-butylcyclopentene-1-carboxylate
SMILESCOC(=O)C1=CC(C(C)(C)C)CC1
InChIInChI=1S/C11H18O2/c1-11(2,3)9-6-5-8(7-9)10(12)13-4/h7,9H,5-6H2,1-4H3
InChIKeyXMRLRNRXFRKWJV-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.54
Rot. Bonds1

About methyl 3-tert-butylcyclopentene-1-carboxylate

methyl 3-tert-butylcyclopentene-1-carboxylate (PubChem CID 15330595) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl 3-tert-butylcyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-tert-butylcyclopentene-1-carboxylate
PubChem CID15330595
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl 3-tert-butylcyclopentene-1-carboxylate
SMILESCOC(=O)C1=CC(C(C)(C)C)CC1
InChIInChI=1S/C11H18O2/c1-11(2,3)9-6-5-8(7-9)10(12)13-4/h7,9H,5-6H2,1-4H3
InChIKeyXMRLRNRXFRKWJV-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-methyl-3-oxocyclohexene-1-carboxylate
CID 12943252
(1R,3R)-3-ethyl-5-methoxycarbonylcyclohept-4-ene-1-carboxylic acid
CID 10537228
methyl 3-[1-[(3R)-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenoxy]cyclopentene-1-carboxylate
CID 162600090
(1R,3R)-5-methoxycarbonyl-3-phenylcyclohept-4-ene-1-carboxylic acid
CID 10588376
tert-butyl (3R)-3-propan-2-ylcyclopentene-1-carboxylate
CID 11469889
methyl (5R)-5-tert-butylcyclopentene-1-carboxylate
CID 101263082
methyl (3R,4R)-4-methyl-3-phenylcycloheptene-1-carboxylate
CID 71108999
(2R)-2-[(4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
CID 171319726
2-[(1R,4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
CID 154790564
methyl bicyclo[3.2.1]oct-2-ene-3-carboxylate
CID 13329635
methyl 4-(2-hydroxy-6-methylhept-5-en-2-yl)cyclohexene-1-carboxylate
CID 14539943
methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate
CID 16756813

Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butylcyclopentene-1-carboxylate?
The IUPAC name of methyl 3-tert-butylcyclopentene-1-carboxylate (CID 15330595) is methyl 3-tert-butylcyclopentene-1-carboxylate.
What is the SMILES notation for methyl 3-tert-butylcyclopentene-1-carboxylate?
The canonical SMILES for methyl 3-tert-butylcyclopentene-1-carboxylate is COC(=O)C1=CC(C(C)(C)C)CC1.
What is the InChIKey of methyl 3-tert-butylcyclopentene-1-carboxylate?
The InChIKey is XMRLRNRXFRKWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-11(2,3)9-6-5-8(7-9)10(12)13-4/h7,9H,5-6H2,1-4H3.
What are the key properties of methyl 3-tert-butylcyclopentene-1-carboxylate?
methyl 3-tert-butylcyclopentene-1-carboxylate has a molecular weight of 182.26 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butylcyclopentene-1-carboxylate is sourced from PubChem (CID 15330595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).