[(1R)-1-[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]butyl] formate

C14H24O2 — CID 134945842

IUPAC[(1R)-1-[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]butyl] formate
SMILESCCC[C@@H](OC=O)[C@@H]1CCC(C)(C)C=C1C
InChIInChI=1S/C14H24O2/c1-5-6-13(16-10-15)12-7-8-14(3,4)9-11(12)2/h9-10,12-13H,5-8H2,1-4H3/t12-,13-/m1/s1
InChIKeyQHQHDESXTLPOMQ-CHWSQXEVSA-N
MW224.34 g/mol
LogP3.71
Rot. Bonds5

About [(1R)-1-[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]butyl] formate

[(1R)-1-[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]butyl] formate (PubChem CID 134945842) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is [(1R)-1-[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]butyl] formate.

Molecular Properties

Compound Name[(1R)-1-[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]butyl] formate
PubChem CID134945842
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name[(1R)-1-[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]butyl] formate
SMILESCCC[C@@H](OC=O)[C@@H]1CCC(C)(C)C=C1C
InChIInChI=1S/C14H24O2/c1-5-6-13(16-10-15)12-7-8-14(3,4)9-11(12)2/h9-10,12-13H,5-8H2,1-4H3/t12-,13-/m1/s1
InChIKeyQHQHDESXTLPOMQ-CHWSQXEVSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]butyl] formate?
The IUPAC name of [(1R)-1-[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]butyl] formate (CID 134945842) is [(1R)-1-[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]butyl] formate.
What is the SMILES notation for [(1R)-1-[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]butyl] formate?
The canonical SMILES for [(1R)-1-[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]butyl] formate is CCC[C@@H](OC=O)[C@@H]1CCC(C)(C)C=C1C.
What is the InChIKey of [(1R)-1-[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]butyl] formate?
The InChIKey is QHQHDESXTLPOMQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-6-13(16-10-15)12-7-8-14(3,4)9-11(12)2/h9-10,12-13H,5-8H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of [(1R)-1-[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]butyl] formate?
[(1R)-1-[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]butyl] formate has a molecular weight of 224.34 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1R)-2,4,4-trimethylcyclohex-2-en-1-yl]butyl] formate is sourced from PubChem (CID 134945842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).