butyl 2-butyl-2-(2H-tetrazol-5-yl)hexanoate

C15H28N4O2 — CID 174581074

IUPACbutyl 2-butyl-2-(2H-tetrazol-5-yl)hexanoate
SMILESCCCCOC(=O)C(CCCC)(CCCC)c1nn[nH]n1
InChIInChI=1S/C15H28N4O2/c1-4-7-10-15(11-8-5-2,13-16-18-19-17-13)14(20)21-12-9-6-3/h4-12H2,1-3H3,(H,16,17,18,19)
InChIKeyIGYHOTPDKDPKKD-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.16
Rot. Bonds11

About butyl 2-butyl-2-(2H-tetrazol-5-yl)hexanoate

butyl 2-butyl-2-(2H-tetrazol-5-yl)hexanoate (PubChem CID 174581074) has the molecular formula C15H28N4O2 and a molecular weight of 296.42 g/mol. Its IUPAC name is butyl 2-butyl-2-(2H-tetrazol-5-yl)hexanoate.

Molecular Properties

Compound Namebutyl 2-butyl-2-(2H-tetrazol-5-yl)hexanoate
PubChem CID174581074
Molecular FormulaC15H28N4O2
Molecular Weight296.42 g/mol
Exact Mass296.22
IUPAC Namebutyl 2-butyl-2-(2H-tetrazol-5-yl)hexanoate
SMILESCCCCOC(=O)C(CCCC)(CCCC)c1nn[nH]n1
InChIInChI=1S/C15H28N4O2/c1-4-7-10-15(11-8-5-2,13-16-18-19-17-13)14(20)21-12-9-6-3/h4-12H2,1-3H3,(H,16,17,18,19)
InChIKeyIGYHOTPDKDPKKD-UHFFFAOYSA-N
XLogP3.16
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174581073
CID 174581073
5-(2-methylhexan-2-yl)-2H-tetrazole
CID 166949125
dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
CID 89262436
dibutyl 2-butyl-2-propan-2-ylpropanedioate
CID 57179472
3-butoxycarbonyl-3-hydroxyheptanoic acid
CID 89400300
butyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate
CID 175015726
butyl 2-butyl-2-propan-2-ylhexanoate
CID 175170157
butyl 2-butyl-2-(sulfanylmethyl)hexanoate
CID 175260978
butyl 2,2,2-tris(sulfanyl)acetate
CID 118063051
butyl 2-butoxy-2,2-bis(sulfanyl)acetate
CID 141383867
butyl 2-iodo-2-methylpropanoate
CID 87865989
pentyl 2-hydroxy-2-methylhexanoate
CID 118322754

Frequently Asked Questions

What is the IUPAC name of butyl 2-butyl-2-(2H-tetrazol-5-yl)hexanoate?
The IUPAC name of butyl 2-butyl-2-(2H-tetrazol-5-yl)hexanoate (CID 174581074) is butyl 2-butyl-2-(2H-tetrazol-5-yl)hexanoate.
What is the SMILES notation for butyl 2-butyl-2-(2H-tetrazol-5-yl)hexanoate?
The canonical SMILES for butyl 2-butyl-2-(2H-tetrazol-5-yl)hexanoate is CCCCOC(=O)C(CCCC)(CCCC)c1nn[nH]n1.
What is the InChIKey of butyl 2-butyl-2-(2H-tetrazol-5-yl)hexanoate?
The InChIKey is IGYHOTPDKDPKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-4-7-10-15(11-8-5-2,13-16-18-19-17-13)14(20)21-12-9-6-3/h4-12H2,1-3H3,(H,16,17,18,19).
What are the key properties of butyl 2-butyl-2-(2H-tetrazol-5-yl)hexanoate?
butyl 2-butyl-2-(2H-tetrazol-5-yl)hexanoate has a molecular weight of 296.42 g/mol, XLogP of 3.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-butyl-2-(2H-tetrazol-5-yl)hexanoate is sourced from PubChem (CID 174581074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).