[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate

C16H26O2 — CID 126578927

IUPAC[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate
SMILESC=C(C)[C@H]1CC=C(C)[C@H](OC(=O)C(C)(C)CC)C1
InChIInChI=1S/C16H26O2/c1-7-16(5,6)15(17)18-14-10-13(11(2)3)9-8-12(14)4/h8,13-14H,2,7,9-10H2,1,3-6H3/t13-,14+/m0/s1
InChIKeyXIFMVMZDWZQISU-UONOGXRCSA-N
MW250.38 g/mol
LogP4.27
Rot. Bonds4

About [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate

[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate (PubChem CID 126578927) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate
PubChem CID126578927
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate
SMILESC=C(C)[C@H]1CC=C(C)[C@H](OC(=O)C(C)(C)CC)C1
InChIInChI=1S/C16H26O2/c1-7-16(5,6)15(17)18-14-10-13(11(2)3)9-8-12(14)4/h8,13-14H,2,7,9-10H2,1,3-6H3/t13-,14+/m0/s1
InChIKeyXIFMVMZDWZQISU-UONOGXRCSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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 [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate (CID 126578927) is [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate is C=C(C)[C@H]1CC=C(C)[C@H](OC(=O)C(C)(C)CC)C1.
What is the InChIKey of [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate?
The InChIKey is XIFMVMZDWZQISU-UONOGXRCSA-N. The full InChI is InChI=1S/C16H26O2/c1-7-16(5,6)15(17)18-14-10-13(11(2)3)9-8-12(14)4/h8,13-14H,2,7,9-10H2,1,3-6H3/t13-,14+/m0/s1.
What are the key properties of [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate?
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate has a molecular weight of 250.38 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 126578927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).