bismuthane;ethyl 6-methylheptanoate

C10H23BiO2 — CID 175540267

IUPACbismuthane;ethyl 6-methylheptanoate
SMILESCCOC(=O)CCCCC(C)C.[BiH3]
InChIInChI=1S/C10H20O2.Bi.3H/c1-4-12-10(11)8-6-5-7-9(2)3;;;;/h9H,4-8H2,1-3H3;;;;
InChIKeyNQRPAVFJXZHCDX-UHFFFAOYSA-N
MW384.27 g/mol
LogP1.58
Rot. Bonds6

About bismuthane;ethyl 6-methylheptanoate

bismuthane;ethyl 6-methylheptanoate (PubChem CID 175540267) has the molecular formula C10H23BiO2 and a molecular weight of 384.27 g/mol. Its IUPAC name is bismuthane;ethyl 6-methylheptanoate.

Molecular Properties

Compound Namebismuthane;ethyl 6-methylheptanoate
PubChem CID175540267
Molecular FormulaC10H23BiO2
Molecular Weight384.27 g/mol
Exact Mass384.15
IUPAC Namebismuthane;ethyl 6-methylheptanoate
SMILESCCOC(=O)CCCCC(C)C.[BiH3]
InChIInChI=1S/C10H20O2.Bi.3H/c1-4-12-10(11)8-6-5-7-9(2)3;;;;/h9H,4-8H2,1-3H3;;;;
InChIKeyNQRPAVFJXZHCDX-UHFFFAOYSA-N
XLogP1.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 51.58
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

ethyl 17-methyloctadecanoate
CID 122524767
diethyl hexanedioate
CID 160747628
diethyl 2-methylicosanedioate
CID 87117877
diethyl 4-methylhexadecanedioate
CID 87116556
propyl 10-methylundecanoate
CID 138489997
diethyl 2-methyltridecanedioate
CID 87116359
diethyl 4-methylpentadecanedioate
CID 87116582
diethyl icosanedioate
CID 5058538
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
10-methylundecyl 9-methyldecanoate
CID 139914472

Frequently Asked Questions

What is the IUPAC name of bismuthane;ethyl 6-methylheptanoate?
The IUPAC name of bismuthane;ethyl 6-methylheptanoate (CID 175540267) is bismuthane;ethyl 6-methylheptanoate.
What is the SMILES notation for bismuthane;ethyl 6-methylheptanoate?
The canonical SMILES for bismuthane;ethyl 6-methylheptanoate is CCOC(=O)CCCCC(C)C.[BiH3].
What is the InChIKey of bismuthane;ethyl 6-methylheptanoate?
The InChIKey is NQRPAVFJXZHCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.Bi.3H/c1-4-12-10(11)8-6-5-7-9(2)3;;;;/h9H,4-8H2,1-3H3;;;;.
What are the key properties of bismuthane;ethyl 6-methylheptanoate?
bismuthane;ethyl 6-methylheptanoate has a molecular weight of 384.27 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bismuthane;ethyl 6-methylheptanoate is sourced from PubChem (CID 175540267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).