tert-butyl 6-[(3R,5S)-3,5-dihydroxycyclopenten-1-yl]hexanoate

C15H26O4 — CID 134905717

IUPACtert-butyl 6-[(3R,5S)-3,5-dihydroxycyclopenten-1-yl]hexanoate
SMILESCC(C)(C)OC(=O)CCCCCC1=C[C@H](O)C[C@@H]1O
InChIInChI=1S/C15H26O4/c1-15(2,3)19-14(18)8-6-4-5-7-11-9-12(16)10-13(11)17/h9,12-13,16-17H,4-8,10H2,1-3H3/t12-,13-/m0/s1
InChIKeyIHJMNXXSYNRQLG-STQMWFEESA-N
MW270.37 g/mol
LogP2.33
Rot. Bonds6

About tert-butyl 6-[(3R,5S)-3,5-dihydroxycyclopenten-1-yl]hexanoate

tert-butyl 6-[(3R,5S)-3,5-dihydroxycyclopenten-1-yl]hexanoate (PubChem CID 134905717) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is tert-butyl 6-[(3R,5S)-3,5-dihydroxycyclopenten-1-yl]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-[(3R,5S)-3,5-dihydroxycyclopenten-1-yl]hexanoate
PubChem CID134905717
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Nametert-butyl 6-[(3R,5S)-3,5-dihydroxycyclopenten-1-yl]hexanoate
SMILESCC(C)(C)OC(=O)CCCCCC1=C[C@H](O)C[C@@H]1O
InChIInChI=1S/C15H26O4/c1-15(2,3)19-14(18)8-6-4-5-7-11-9-12(16)10-13(11)17/h9,12-13,16-17H,4-8,10H2,1-3H3/t12-,13-/m0/s1
InChIKeyIHJMNXXSYNRQLG-STQMWFEESA-N
XLogP2.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl pentanedioate
CID 3016405
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octacosanoate
CID 174872722
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656
tert-butyl decanoate;hydrobromide
CID 172791977
tert-butyl decanoate;hydrochloride
CID 172828660
8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
CID 22106907
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654
tert-butyl 12-chlorododecanoate
CID 155893322
butane;tert-butyl nonanoate
CID 175191905
tert-butyl 18-chlorooctadecanoate
CID 155896070

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(3R,5S)-3,5-dihydroxycyclopenten-1-yl]hexanoate?
The IUPAC name of tert-butyl 6-[(3R,5S)-3,5-dihydroxycyclopenten-1-yl]hexanoate (CID 134905717) is tert-butyl 6-[(3R,5S)-3,5-dihydroxycyclopenten-1-yl]hexanoate.
What is the SMILES notation for tert-butyl 6-[(3R,5S)-3,5-dihydroxycyclopenten-1-yl]hexanoate?
The canonical SMILES for tert-butyl 6-[(3R,5S)-3,5-dihydroxycyclopenten-1-yl]hexanoate is CC(C)(C)OC(=O)CCCCCC1=C[C@H](O)C[C@@H]1O.
What is the InChIKey of tert-butyl 6-[(3R,5S)-3,5-dihydroxycyclopenten-1-yl]hexanoate?
The InChIKey is IHJMNXXSYNRQLG-STQMWFEESA-N. The full InChI is InChI=1S/C15H26O4/c1-15(2,3)19-14(18)8-6-4-5-7-11-9-12(16)10-13(11)17/h9,12-13,16-17H,4-8,10H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl 6-[(3R,5S)-3,5-dihydroxycyclopenten-1-yl]hexanoate?
tert-butyl 6-[(3R,5S)-3,5-dihydroxycyclopenten-1-yl]hexanoate has a molecular weight of 270.37 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(3R,5S)-3,5-dihydroxycyclopenten-1-yl]hexanoate is sourced from PubChem (CID 134905717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).