[3-methyl-3-(3-methylbut-3-enyl)cyclopenten-1-yl] acetate

C13H20O2 — CID 14060582

IUPAC[3-methyl-3-(3-methylbut-3-enyl)cyclopenten-1-yl] acetate
SMILESC=C(C)CCC1(C)C=C(OC(C)=O)CC1
InChIInChI=1S/C13H20O2/c1-10(2)5-7-13(4)8-6-12(9-13)15-11(3)14/h9H,1,5-8H2,2-4H3
InChIKeyNTSCCUZUDPUIGD-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.59
Rot. Bonds4

About [3-methyl-3-(3-methylbut-3-enyl)cyclopenten-1-yl] acetate

[3-methyl-3-(3-methylbut-3-enyl)cyclopenten-1-yl] acetate (PubChem CID 14060582) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is [3-methyl-3-(3-methylbut-3-enyl)cyclopenten-1-yl] acetate.

Molecular Properties

Compound Name[3-methyl-3-(3-methylbut-3-enyl)cyclopenten-1-yl] acetate
PubChem CID14060582
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name[3-methyl-3-(3-methylbut-3-enyl)cyclopenten-1-yl] acetate
SMILESC=C(C)CCC1(C)C=C(OC(C)=O)CC1
InChIInChI=1S/C13H20O2/c1-10(2)5-7-13(4)8-6-12(9-13)15-11(3)14/h9H,1,5-8H2,2-4H3
InChIKeyNTSCCUZUDPUIGD-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.59
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

(5-acetyloxy-3,3-dimethylcyclohexa-1,4-dien-1-yl) acetate
CID 59051389
cyclopenten-1-yl acetate
CID 4640893
methyl 1-(3-methylbut-3-enyl)-2-oxocyclopentane-1-carboxylate
CID 13346573
(4-iodocyclohexa-1,3-dien-1-yl) acetate
CID 147154384
(5-acetyloxydispiro[2.2.26.23]deca-4,9-dien-10-yl) acetate
CID 24976993
1-(3-methylbut-3-enyl)-2-oxocyclohexane-1-carboxylic acid
CID 103575013
1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid
CID 114473263
2-methyl-2-(3-methylbut-3-enyl)-3,4-dihydrochromen-6-ol
CID 155550100
[(8S,8aS)-8-hydroxy-8-methyl-5,6,7,8a-tetrahydro-3H-naphthalen-2-yl] acetate
CID 102408747
(2,2-dimethyl-4H-1,3-dioxin-5-yl) acetate
CID 10631023
2-methyl-2-(3-methylbut-3-enyl)-1,3-dioxolane
CID 130120416
[(4aR,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 10262476

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-(3-methylbut-3-enyl)cyclopenten-1-yl] acetate?
The IUPAC name of [3-methyl-3-(3-methylbut-3-enyl)cyclopenten-1-yl] acetate (CID 14060582) is [3-methyl-3-(3-methylbut-3-enyl)cyclopenten-1-yl] acetate.
What is the SMILES notation for [3-methyl-3-(3-methylbut-3-enyl)cyclopenten-1-yl] acetate?
The canonical SMILES for [3-methyl-3-(3-methylbut-3-enyl)cyclopenten-1-yl] acetate is C=C(C)CCC1(C)C=C(OC(C)=O)CC1.
What is the InChIKey of [3-methyl-3-(3-methylbut-3-enyl)cyclopenten-1-yl] acetate?
The InChIKey is NTSCCUZUDPUIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(2)5-7-13(4)8-6-12(9-13)15-11(3)14/h9H,1,5-8H2,2-4H3.
What are the key properties of [3-methyl-3-(3-methylbut-3-enyl)cyclopenten-1-yl] acetate?
[3-methyl-3-(3-methylbut-3-enyl)cyclopenten-1-yl] acetate has a molecular weight of 208.30 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-(3-methylbut-3-enyl)cyclopenten-1-yl] acetate is sourced from PubChem (CID 14060582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).