tert-butyl 5-formyl-2-methylcycloheptane-1-carboxylate

C14H24O3 — CID 123198778

IUPACtert-butyl 5-formyl-2-methylcycloheptane-1-carboxylate
SMILESCC1CCC(C=O)CCC1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O3/c1-10-5-6-11(9-15)7-8-12(10)13(16)17-14(2,3)4/h9-12H,5-8H2,1-4H3
InChIKeyABAXRBXIACQDMX-UHFFFAOYSA-N
MW240.34 g/mol
LogP2.97
Rot. Bonds2

About tert-butyl 5-formyl-2-methylcycloheptane-1-carboxylate

tert-butyl 5-formyl-2-methylcycloheptane-1-carboxylate (PubChem CID 123198778) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is tert-butyl 5-formyl-2-methylcycloheptane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-formyl-2-methylcycloheptane-1-carboxylate
PubChem CID123198778
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nametert-butyl 5-formyl-2-methylcycloheptane-1-carboxylate
SMILESCC1CCC(C=O)CCC1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O3/c1-10-5-6-11(9-15)7-8-12(10)13(16)17-14(2,3)4/h9-12H,5-8H2,1-4H3
InChIKeyABAXRBXIACQDMX-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-formylcyclobutane-1-carboxylate
CID 165438429
trans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate
CID 6708790
tert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate
CID 138719311
tert-butyl 2-(4-formylcyclohexyl)acetate
CID 86602219
cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 118566012
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
tert-butyl 2-ethenylcyclopropane-1-carboxylate
CID 14140138
tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate
CID 118389091
tert-butyl 3-methylpiperidine-4-carboxylate
CID 3356505
ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 10924504
tert-butyl (2R,5S)-5-formyl-2-methylpiperidine-1-carboxylate
CID 124680509
cis-tert-butyl (1R,2R)-2-(bromomethyl)cyclopropane-1-carboxylate
CID 155978160

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-formyl-2-methylcycloheptane-1-carboxylate?
The IUPAC name of tert-butyl 5-formyl-2-methylcycloheptane-1-carboxylate (CID 123198778) is tert-butyl 5-formyl-2-methylcycloheptane-1-carboxylate.
What is the SMILES notation for tert-butyl 5-formyl-2-methylcycloheptane-1-carboxylate?
The canonical SMILES for tert-butyl 5-formyl-2-methylcycloheptane-1-carboxylate is CC1CCC(C=O)CCC1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-formyl-2-methylcycloheptane-1-carboxylate?
The InChIKey is ABAXRBXIACQDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-10-5-6-11(9-15)7-8-12(10)13(16)17-14(2,3)4/h9-12H,5-8H2,1-4H3.
What are the key properties of tert-butyl 5-formyl-2-methylcycloheptane-1-carboxylate?
tert-butyl 5-formyl-2-methylcycloheptane-1-carboxylate has a molecular weight of 240.34 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-formyl-2-methylcycloheptane-1-carboxylate is sourced from PubChem (CID 123198778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).