2-(cyclohexen-1-yl)propan-2-yl 2,2-dimethylbutanoate

C15H26O2 — CID 163511434

IUPAC2-(cyclohexen-1-yl)propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C1=CCCCC1
InChIInChI=1S/C15H26O2/c1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12/h10H,6-9,11H2,1-5H3
InChIKeyIVRPOFWJIPQRLV-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.24
Rot. Bonds4

About 2-(cyclohexen-1-yl)propan-2-yl 2,2-dimethylbutanoate

2-(cyclohexen-1-yl)propan-2-yl 2,2-dimethylbutanoate (PubChem CID 163511434) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)propan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)propan-2-yl 2,2-dimethylbutanoate
PubChem CID163511434
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name2-(cyclohexen-1-yl)propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C1=CCCCC1
InChIInChI=1S/C15H26O2/c1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12/h10H,6-9,11H2,1-5H3
InChIKeyIVRPOFWJIPQRLV-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.24
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-phenylpropan-2-yl 2,2-dimethylbutanoate
CID 18730969
2-(cyclohexen-1-yl)-2-fluoropropanoic acid
CID 105435083
2-[(1E)-cyclododecen-1-yl]propan-2-ol
CID 88736896
2-(cycloocten-1-yl)-1-(ethylamino)propan-2-ol
CID 106654928
2-(4-methoxyphenyl)propan-2-yl 2,2-dimethylbutanoate
CID 20813224
2-(cyclohepten-1-yl)-1-ethoxypropan-2-ol
CID 106651627
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
2-(4-trimethylsilylphenyl)propan-2-yl 2,2-dimethylbutanoate
CID 177286394
2-[4-(dimethylamino)phenyl]propan-2-yl 2,2-dimethylbutanoate
CID 20813215
2-(cyclohexen-1-yl)-4-(ethylamino)butan-2-ol
CID 106654909
2-(cyclohexen-1-yl)-1,1-dimethoxypropan-2-ol
CID 106651265
1-(cyclohexen-1-yl)ethane-1,1-diamine
CID 22286699

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)propan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 2-(cyclohexen-1-yl)propan-2-yl 2,2-dimethylbutanoate (CID 163511434) is 2-(cyclohexen-1-yl)propan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(cyclohexen-1-yl)propan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(cyclohexen-1-yl)propan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C1=CCCCC1.
What is the InChIKey of 2-(cyclohexen-1-yl)propan-2-yl 2,2-dimethylbutanoate?
The InChIKey is IVRPOFWJIPQRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12/h10H,6-9,11H2,1-5H3.
What are the key properties of 2-(cyclohexen-1-yl)propan-2-yl 2,2-dimethylbutanoate?
2-(cyclohexen-1-yl)propan-2-yl 2,2-dimethylbutanoate has a molecular weight of 238.37 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)propan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 163511434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).