[2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] cyclopropanecarboxylate

C18H28O2 — CID 12022018

IUPAC[2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] cyclopropanecarboxylate
SMILESC=C(C)C1CCC(C)=C1CC(C)(C)COC(=O)C1CC1
InChIInChI=1S/C18H28O2/c1-12(2)15-9-6-13(3)16(15)10-18(4,5)11-20-17(19)14-7-8-14/h14-15H,1,6-11H2,2-5H3
InChIKeyBJLXIEORMMUPSC-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.66
Rot. Bonds6

About [2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] cyclopropanecarboxylate

[2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] cyclopropanecarboxylate (PubChem CID 12022018) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] cyclopropanecarboxylate
PubChem CID12022018
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name[2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] cyclopropanecarboxylate
SMILESC=C(C)C1CCC(C)=C1CC(C)(C)COC(=O)C1CC1
InChIInChI=1S/C18H28O2/c1-12(2)15-9-6-13(3)16(15)10-18(4,5)11-20-17(19)14-7-8-14/h14-15H,1,6-11H2,2-5H3
InChIKeyBJLXIEORMMUPSC-UHFFFAOYSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] acetate
CID 5166410
[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]methyl pyridine-4-carboxylate
CID 933449
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 1-but-1-en-2-ylpiperidine-4-carboxylate
CID 129182819
2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 134192374
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
CID 172760968
(3-bromo-2,2-dimethylpropyl) 4-propylcyclohexane-1-carboxylate
CID 59289029
ethyl (1S)-2-methylidenecyclobutane-1-carboxylate
CID 66915598
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl 4-(2-aminoethyl)cyclohexane-1-carboxylate;hydrochloride
CID 170913628

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] cyclopropanecarboxylate?
The IUPAC name of [2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] cyclopropanecarboxylate (CID 12022018) is [2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] cyclopropanecarboxylate.
What is the SMILES notation for [2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] cyclopropanecarboxylate?
The canonical SMILES for [2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] cyclopropanecarboxylate is C=C(C)C1CCC(C)=C1CC(C)(C)COC(=O)C1CC1.
What is the InChIKey of [2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] cyclopropanecarboxylate?
The InChIKey is BJLXIEORMMUPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-12(2)15-9-6-13(3)16(15)10-18(4,5)11-20-17(19)14-7-8-14/h14-15H,1,6-11H2,2-5H3.
What are the key properties of [2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] cyclopropanecarboxylate?
[2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] cyclopropanecarboxylate has a molecular weight of 276.42 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] cyclopropanecarboxylate is sourced from PubChem (CID 12022018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).