tert-butyl 5-[(2R)-2-(hydroxymethyl)cyclopropyl]pentanoate

C13H24O3 — CID 166815110

IUPACtert-butyl 5-[(2R)-2-(hydroxymethyl)cyclopropyl]pentanoate
SMILESCC(C)(C)OC(=O)CCCCC1C[C@H]1CO
InChIInChI=1S/C13H24O3/c1-13(2,3)16-12(15)7-5-4-6-10-8-11(10)9-14/h10-11,14H,4-9H2,1-3H3/t10?,11-/m0/s1
InChIKeyCPXGVJSWHNAAGN-DTIOYNMSSA-N
MW228.33 g/mol
LogP2.52
Rot. Bonds6

About tert-butyl 5-[(2R)-2-(hydroxymethyl)cyclopropyl]pentanoate

tert-butyl 5-[(2R)-2-(hydroxymethyl)cyclopropyl]pentanoate (PubChem CID 166815110) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is tert-butyl 5-[(2R)-2-(hydroxymethyl)cyclopropyl]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[(2R)-2-(hydroxymethyl)cyclopropyl]pentanoate
PubChem CID166815110
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Nametert-butyl 5-[(2R)-2-(hydroxymethyl)cyclopropyl]pentanoate
SMILESCC(C)(C)OC(=O)CCCCC1C[C@H]1CO
InChIInChI=1S/C13H24O3/c1-13(2,3)16-12(15)7-5-4-6-10-8-11(10)9-14/h10-11,14H,4-9H2,1-3H3/t10?,11-/m0/s1
InChIKeyCPXGVJSWHNAAGN-DTIOYNMSSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 9-(oxiran-2-yl)nonanoate
CID 121288864
tert-butyl 5-(3-methylcyclobutyl)pentanoate
CID 167645462
tert-butyl 5-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate
CID 166524601
ditert-butyl pentanedioate
CID 3016405
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654
ethyl 5-[2-(9,9-dimethyldecyl)cyclopropyl]pentanoate
CID 58069968
tert-butyl octacosanoate
CID 174872722
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl undec-10-ynoate
CID 134894992
tert-butyl oct-7-ynoate
CID 162776482
methyl 11-(2-propylcyclopropyl)undecanoate
CID 11414874

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2R)-2-(hydroxymethyl)cyclopropyl]pentanoate?
The IUPAC name of tert-butyl 5-[(2R)-2-(hydroxymethyl)cyclopropyl]pentanoate (CID 166815110) is tert-butyl 5-[(2R)-2-(hydroxymethyl)cyclopropyl]pentanoate.
What is the SMILES notation for tert-butyl 5-[(2R)-2-(hydroxymethyl)cyclopropyl]pentanoate?
The canonical SMILES for tert-butyl 5-[(2R)-2-(hydroxymethyl)cyclopropyl]pentanoate is CC(C)(C)OC(=O)CCCCC1C[C@H]1CO.
What is the InChIKey of tert-butyl 5-[(2R)-2-(hydroxymethyl)cyclopropyl]pentanoate?
The InChIKey is CPXGVJSWHNAAGN-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H24O3/c1-13(2,3)16-12(15)7-5-4-6-10-8-11(10)9-14/h10-11,14H,4-9H2,1-3H3/t10?,11-/m0/s1.
What are the key properties of tert-butyl 5-[(2R)-2-(hydroxymethyl)cyclopropyl]pentanoate?
tert-butyl 5-[(2R)-2-(hydroxymethyl)cyclopropyl]pentanoate has a molecular weight of 228.33 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2R)-2-(hydroxymethyl)cyclopropyl]pentanoate is sourced from PubChem (CID 166815110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).