tert-butyl 5-(4-hydroxycyclohexa-1,5-dien-1-yl)-3-oxopentanoate

C15H22O4 — CID 70835611

IUPACtert-butyl 5-(4-hydroxycyclohexa-1,5-dien-1-yl)-3-oxopentanoate
SMILESCC(C)(C)OC(=O)CC(=O)CCC1=CCC(O)C=C1
InChIInChI=1S/C15H22O4/c1-15(2,3)19-14(18)10-13(17)9-6-11-4-7-12(16)8-5-11/h4-5,7,12,16H,6,8-10H2,1-3H3
InChIKeyHHQBHYLZCIWTFP-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.31
Rot. Bonds5

About tert-butyl 5-(4-hydroxycyclohexa-1,5-dien-1-yl)-3-oxopentanoate

tert-butyl 5-(4-hydroxycyclohexa-1,5-dien-1-yl)-3-oxopentanoate (PubChem CID 70835611) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl 5-(4-hydroxycyclohexa-1,5-dien-1-yl)-3-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-(4-hydroxycyclohexa-1,5-dien-1-yl)-3-oxopentanoate
PubChem CID70835611
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Nametert-butyl 5-(4-hydroxycyclohexa-1,5-dien-1-yl)-3-oxopentanoate
SMILESCC(C)(C)OC(=O)CC(=O)CCC1=CCC(O)C=C1
InChIInChI=1S/C15H22O4/c1-15(2,3)19-14(18)10-13(17)9-6-11-4-7-12(16)8-5-11/h4-5,7,12,16H,6,8-10H2,1-3H3
InChIKeyHHQBHYLZCIWTFP-UHFFFAOYSA-N
XLogP2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(4-formylcyclohexa-2,4-dien-1-yl)acetate
CID 100933893
tert-butyl 3-oxohept-6-ynoate
CID 121216833
tert-butyl (Z)-7-iodo-6-methyl-3-oxohept-6-enoate
CID 162415778
tert-butyl 2-(3-bicyclo[4.1.0]hepta-2,4-dienylmethylamino)acetate
CID 156851267
tert-butyl 6-[(3R,5S)-3,5-dihydroxycyclopenten-1-yl]hexanoate
CID 134905717
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
tert-butyl N-[(2S)-1-oxo-3-(4-prop-2-ynoxycyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate;prop-1-yne;uranium(2+)
CID 147367057
tert-butyl 3-oxo-3-(3-oxo-6-bicyclo[3.1.0]hexanyl)propanoate
CID 129072305
tert-butyl 4-(cyclohexylmethylamino)-4-oxobutanoate
CID 106706920
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
tert-butyl 2-(4-hydroxycyclohexyl)acetate
CID 18919465
tert-butyl 3-oxo-4-propan-2-yloxybutanoate
CID 57444543

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-hydroxycyclohexa-1,5-dien-1-yl)-3-oxopentanoate?
The IUPAC name of tert-butyl 5-(4-hydroxycyclohexa-1,5-dien-1-yl)-3-oxopentanoate (CID 70835611) is tert-butyl 5-(4-hydroxycyclohexa-1,5-dien-1-yl)-3-oxopentanoate.
What is the SMILES notation for tert-butyl 5-(4-hydroxycyclohexa-1,5-dien-1-yl)-3-oxopentanoate?
The canonical SMILES for tert-butyl 5-(4-hydroxycyclohexa-1,5-dien-1-yl)-3-oxopentanoate is CC(C)(C)OC(=O)CC(=O)CCC1=CCC(O)C=C1.
What is the InChIKey of tert-butyl 5-(4-hydroxycyclohexa-1,5-dien-1-yl)-3-oxopentanoate?
The InChIKey is HHQBHYLZCIWTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-15(2,3)19-14(18)10-13(17)9-6-11-4-7-12(16)8-5-11/h4-5,7,12,16H,6,8-10H2,1-3H3.
What are the key properties of tert-butyl 5-(4-hydroxycyclohexa-1,5-dien-1-yl)-3-oxopentanoate?
tert-butyl 5-(4-hydroxycyclohexa-1,5-dien-1-yl)-3-oxopentanoate has a molecular weight of 266.34 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-hydroxycyclohexa-1,5-dien-1-yl)-3-oxopentanoate is sourced from PubChem (CID 70835611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).