butyl 6,6,6-trideuteriohexanoate

C10H20O2 — CID 91748621

IUPACbutyl 6,6,6-trideuteriohexanoate
SMILES[2H]C([2H])([2H])CCCCC(=O)OCCCC
InChIInChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3/i1D3
InChIKeyRPRPDTXKGSIXMD-FIBGUPNXSA-N
MW175.29 g/mol
LogP2.91
Rot. Bonds8

About butyl 6,6,6-trideuteriohexanoate

butyl 6,6,6-trideuteriohexanoate (PubChem CID 91748621) has the molecular formula C10H20O2 and a molecular weight of 175.29 g/mol. Its IUPAC name is butyl 6,6,6-trideuteriohexanoate.

Molecular Properties

Compound Namebutyl 6,6,6-trideuteriohexanoate
PubChem CID91748621
Molecular FormulaC10H20O2
Molecular Weight175.29 g/mol
Exact Mass175.17
IUPAC Namebutyl 6,6,6-trideuteriohexanoate
SMILES[2H]C([2H])([2H])CCCCC(=O)OCCCC
InChIInChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3/i1D3
InChIKeyRPRPDTXKGSIXMD-FIBGUPNXSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.29
LogP ≤ 52.91
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

butyl dodecanoate;stannane
CID 173127459
butyl hexanoate;λ2-stannane
CID 174326470
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
pentyl hexanoate
CID 10886
dibutyl heptadecanedioate
CID 87117348
pentacosyl octadecanoate
CID 3085781

Frequently Asked Questions

What is the IUPAC name of butyl 6,6,6-trideuteriohexanoate?
The IUPAC name of butyl 6,6,6-trideuteriohexanoate (CID 91748621) is butyl 6,6,6-trideuteriohexanoate.
What is the SMILES notation for butyl 6,6,6-trideuteriohexanoate?
The canonical SMILES for butyl 6,6,6-trideuteriohexanoate is [2H]C([2H])([2H])CCCCC(=O)OCCCC.
What is the InChIKey of butyl 6,6,6-trideuteriohexanoate?
The InChIKey is RPRPDTXKGSIXMD-FIBGUPNXSA-N. The full InChI is InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3/i1D3.
What are the key properties of butyl 6,6,6-trideuteriohexanoate?
butyl 6,6,6-trideuteriohexanoate has a molecular weight of 175.29 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6,6,6-trideuteriohexanoate is sourced from PubChem (CID 91748621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).