[(1S)-4-tert-butylcyclohex-3-en-1-yl] formate

C11H18O2 — CID 135271345

IUPAC[(1S)-4-tert-butylcyclohex-3-en-1-yl] formate
SMILESCC(C)(C)C1=CC[C@@H](OC=O)CC1
InChIInChI=1S/C11H18O2/c1-11(2,3)9-4-6-10(7-5-9)13-8-12/h4,8,10H,5-7H2,1-3H3/t10-/m1/s1
InChIKeyMEBALOFUYABWMW-SNVBAGLBSA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds2

About [(1S)-4-tert-butylcyclohex-3-en-1-yl] formate

[(1S)-4-tert-butylcyclohex-3-en-1-yl] formate (PubChem CID 135271345) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is [(1S)-4-tert-butylcyclohex-3-en-1-yl] formate.

Molecular Properties

Compound Name[(1S)-4-tert-butylcyclohex-3-en-1-yl] formate
PubChem CID135271345
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name[(1S)-4-tert-butylcyclohex-3-en-1-yl] formate
SMILESCC(C)(C)C1=CC[C@@H](OC=O)CC1
InChIInChI=1S/C11H18O2/c1-11(2,3)9-4-6-10(7-5-9)13-8-12/h4,8,10H,5-7H2,1-3H3/t10-/m1/s1
InChIKeyMEBALOFUYABWMW-SNVBAGLBSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.68
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 [(1S)-4-tert-butylcyclohex-3-en-1-yl] formate?
The IUPAC name of [(1S)-4-tert-butylcyclohex-3-en-1-yl] formate (CID 135271345) is [(1S)-4-tert-butylcyclohex-3-en-1-yl] formate.
What is the SMILES notation for [(1S)-4-tert-butylcyclohex-3-en-1-yl] formate?
The canonical SMILES for [(1S)-4-tert-butylcyclohex-3-en-1-yl] formate is CC(C)(C)C1=CC[C@@H](OC=O)CC1.
What is the InChIKey of [(1S)-4-tert-butylcyclohex-3-en-1-yl] formate?
The InChIKey is MEBALOFUYABWMW-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H18O2/c1-11(2,3)9-4-6-10(7-5-9)13-8-12/h4,8,10H,5-7H2,1-3H3/t10-/m1/s1.
What are the key properties of [(1S)-4-tert-butylcyclohex-3-en-1-yl] formate?
[(1S)-4-tert-butylcyclohex-3-en-1-yl] formate has a molecular weight of 182.26 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-tert-butylcyclohex-3-en-1-yl] formate is sourced from PubChem (CID 135271345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).