tert-butyl 5-(3-methylcyclobutyl)pentanoate

C14H26O2 — CID 167645462

IUPACtert-butyl 5-(3-methylcyclobutyl)pentanoate
SMILESCC1CC(CCCCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26O2/c1-11-9-12(10-11)7-5-6-8-13(15)16-14(2,3)4/h11-12H,5-10H2,1-4H3
InChIKeyPUPIMIRAJUCWDA-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.93
Rot. Bonds5

About tert-butyl 5-(3-methylcyclobutyl)pentanoate

tert-butyl 5-(3-methylcyclobutyl)pentanoate (PubChem CID 167645462) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is tert-butyl 5-(3-methylcyclobutyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 5-(3-methylcyclobutyl)pentanoate
PubChem CID167645462
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Nametert-butyl 5-(3-methylcyclobutyl)pentanoate
SMILESCC1CC(CCCCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26O2/c1-11-9-12(10-11)7-5-6-8-13(15)16-14(2,3)4/h11-12H,5-10H2,1-4H3
InChIKeyPUPIMIRAJUCWDA-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-[(2R)-2-(hydroxymethyl)cyclopropyl]pentanoate
CID 166815110
tert-butyl 9-(oxiran-2-yl)nonanoate
CID 121288864
ditert-butyl pentanedioate
CID 3016405
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octacosanoate
CID 174872722
8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
CID 22106907
tert-butyl decanoate;hydrochloride
CID 172828660
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654
tert-butyl 12-chlorododecanoate
CID 155893322
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-methylcyclobutyl)pentanoate?
The IUPAC name of tert-butyl 5-(3-methylcyclobutyl)pentanoate (CID 167645462) is tert-butyl 5-(3-methylcyclobutyl)pentanoate.
What is the SMILES notation for tert-butyl 5-(3-methylcyclobutyl)pentanoate?
The canonical SMILES for tert-butyl 5-(3-methylcyclobutyl)pentanoate is CC1CC(CCCCC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 5-(3-methylcyclobutyl)pentanoate?
The InChIKey is PUPIMIRAJUCWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-11-9-12(10-11)7-5-6-8-13(15)16-14(2,3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of tert-butyl 5-(3-methylcyclobutyl)pentanoate?
tert-butyl 5-(3-methylcyclobutyl)pentanoate has a molecular weight of 226.36 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-methylcyclobutyl)pentanoate is sourced from PubChem (CID 167645462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).