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

C16H26O2 — CID 5166410

IUPAC[2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] acetate
SMILESC=C(C)C1CCC(C)=C1CC(C)(C)COC(C)=O
InChIInChI=1S/C16H26O2/c1-11(2)14-8-7-12(3)15(14)9-16(5,6)10-18-13(4)17/h14H,1,7-10H2,2-6H3
InChIKeyPCXILDKKCJHANB-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.27
Rot. Bonds5

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

[2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] acetate (PubChem CID 5166410) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] acetate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] acetate
PubChem CID5166410
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name[2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] acetate
SMILESC=C(C)C1CCC(C)=C1CC(C)(C)COC(C)=O
InChIInChI=1S/C16H26O2/c1-11(2)14-8-7-12(3)15(14)9-16(5,6)10-18-13(4)17/h14H,1,7-10H2,2-6H3
InChIKeyPCXILDKKCJHANB-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] acetate?
The IUPAC name of [2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] acetate (CID 5166410) is [2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] acetate.
What is the SMILES notation for [2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] acetate?
The canonical SMILES for [2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] acetate is C=C(C)C1CCC(C)=C1CC(C)(C)COC(C)=O.
What is the InChIKey of [2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] acetate?
The InChIKey is PCXILDKKCJHANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-11(2)14-8-7-12(3)15(14)9-16(5,6)10-18-13(4)17/h14H,1,7-10H2,2-6H3.
What are the key properties of [2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] acetate?
[2,2-dimethyl-3-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)propyl] acetate has a molecular weight of 250.38 g/mol, XLogP of 4.27, 5 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] acetate is sourced from PubChem (CID 5166410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).