7-O-amino 1-O-tert-butyl heptanedioate

C11H21NO4 — CID 87227654

IUPAC7-O-amino 1-O-tert-butyl heptanedioate
SMILESCC(C)(C)OC(=O)CCCCCC(=O)ON
InChIInChI=1S/C11H21NO4/c1-11(2,3)15-9(13)7-5-4-6-8-10(14)16-12/h4-8,12H2,1-3H3
InChIKeyJLYJWUWNHMTCNT-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.70
Rot. Bonds6

About 7-O-amino 1-O-tert-butyl heptanedioate

7-O-amino 1-O-tert-butyl heptanedioate (PubChem CID 87227654) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 7-O-amino 1-O-tert-butyl heptanedioate.

Molecular Properties

Compound Name7-O-amino 1-O-tert-butyl heptanedioate
PubChem CID87227654
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name7-O-amino 1-O-tert-butyl heptanedioate
SMILESCC(C)(C)OC(=O)CCCCCC(=O)ON
InChIInChI=1S/C11H21NO4/c1-11(2,3)15-9(13)7-5-4-6-8-10(14)16-12/h4-8,12H2,1-3H3
InChIKeyJLYJWUWNHMTCNT-UHFFFAOYSA-N
XLogP1.70
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
ditert-butyl pentanedioate
CID 3016405
diamino tetradecanedioate
CID 174564109
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octacosanoate
CID 174872722
8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
CID 22106907
amino 7,7-dimethyloctanoate
CID 156697995
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl dodecanoate;hydrate
CID 159574999
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 7-O-amino 1-O-tert-butyl heptanedioate?
The IUPAC name of 7-O-amino 1-O-tert-butyl heptanedioate (CID 87227654) is 7-O-amino 1-O-tert-butyl heptanedioate.
What is the SMILES notation for 7-O-amino 1-O-tert-butyl heptanedioate?
The canonical SMILES for 7-O-amino 1-O-tert-butyl heptanedioate is CC(C)(C)OC(=O)CCCCCC(=O)ON.
What is the InChIKey of 7-O-amino 1-O-tert-butyl heptanedioate?
The InChIKey is JLYJWUWNHMTCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-11(2,3)15-9(13)7-5-4-6-8-10(14)16-12/h4-8,12H2,1-3H3.
What are the key properties of 7-O-amino 1-O-tert-butyl heptanedioate?
7-O-amino 1-O-tert-butyl heptanedioate has a molecular weight of 231.29 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-amino 1-O-tert-butyl heptanedioate is sourced from PubChem (CID 87227654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).