butan-2-yl 7-aminoheptanoate

C11H23NO2 — CID 60902438

IUPACbutan-2-yl 7-aminoheptanoate
SMILESCCC(C)OC(=O)CCCCCCN
InChIInChI=1S/C11H23NO2/c1-3-10(2)14-11(13)8-6-4-5-7-9-12/h10H,3-9,12H2,1-2H3
InChIKeyVQIBKCLZEODIKS-UHFFFAOYSA-N
MW201.31 g/mol
LogP2.24
Rot. Bonds8

About butan-2-yl 7-aminoheptanoate

butan-2-yl 7-aminoheptanoate (PubChem CID 60902438) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is butan-2-yl 7-aminoheptanoate.

Molecular Properties

Compound Namebutan-2-yl 7-aminoheptanoate
PubChem CID60902438
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Namebutan-2-yl 7-aminoheptanoate
SMILESCCC(C)OC(=O)CCCCCCN
InChIInChI=1S/C11H23NO2/c1-3-10(2)14-11(13)8-6-4-5-7-9-12/h10H,3-9,12H2,1-2H3
InChIKeyVQIBKCLZEODIKS-UHFFFAOYSA-N
XLogP2.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 52.24
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

dibutan-2-yl octanedioate
CID 593779
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
pentan-2-yl 6-aminohexanoate
CID 102982561
butan-2-yl 10-[9-aminononyl-[2-(dimethylamino)ethyl]amino]decanoate
CID 177335743
undecan-2-yl 6-aminohexanoate
CID 11324717
decan-2-yl 8-aminooctanoate
CID 15889565
1-ethoxypropan-2-yl 5-aminopentanoate
CID 103489040
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
butan-2-yl (Z)-octadec-9-enoate
CID 12739678
butan-2-yl 4-methoxybutanoate
CID 134215761
methyl 11-aminoundecanoate;hydrochloride
CID 12720706
hexadecan-7-yl 6-aminohexanoate
CID 162516295

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 7-aminoheptanoate?
The IUPAC name of butan-2-yl 7-aminoheptanoate (CID 60902438) is butan-2-yl 7-aminoheptanoate.
What is the SMILES notation for butan-2-yl 7-aminoheptanoate?
The canonical SMILES for butan-2-yl 7-aminoheptanoate is CCC(C)OC(=O)CCCCCCN.
What is the InChIKey of butan-2-yl 7-aminoheptanoate?
The InChIKey is VQIBKCLZEODIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2/c1-3-10(2)14-11(13)8-6-4-5-7-9-12/h10H,3-9,12H2,1-2H3.
What are the key properties of butan-2-yl 7-aminoheptanoate?
butan-2-yl 7-aminoheptanoate has a molecular weight of 201.31 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 7-aminoheptanoate is sourced from PubChem (CID 60902438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).