17-butyltritriacontane-16,18-dione

C37H72O2 — CID 173360243

IUPAC17-butyltritriacontane-16,18-dione
SMILESCCCCCCCCCCCCCCCC(=O)C(CCCC)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H72O2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-33-36(38)35(32-9-6-3)37(39)34-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h35H,4-34H2,1-3H3
InChIKeyKGXSADPHVWTZMR-UHFFFAOYSA-N
MW548.98 g/mol
LogP12.89
Rot. Bonds33

About 17-butyltritriacontane-16,18-dione

17-butyltritriacontane-16,18-dione (PubChem CID 173360243) has the molecular formula C37H72O2 and a molecular weight of 548.98 g/mol. Its IUPAC name is 17-butyltritriacontane-16,18-dione.

Molecular Properties

Compound Name17-butyltritriacontane-16,18-dione
PubChem CID173360243
Molecular FormulaC37H72O2
Molecular Weight548.98 g/mol
Exact Mass548.55
IUPAC Name17-butyltritriacontane-16,18-dione
SMILESCCCCCCCCCCCCCCCC(=O)C(CCCC)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H72O2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-33-36(38)35(32-9-6-3)37(39)34-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h35H,4-34H2,1-3H3
InChIKeyKGXSADPHVWTZMR-UHFFFAOYSA-N
XLogP12.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.98
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

13-pentadecylheptacosane-12,14-dione
CID 141100144
11-propylhenicosane-10,12-dione
CID 57313364
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
13-(2-aminoethyl)pentacosane-12,14-dione
CID 87068334
trimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium
CID 175524922
2,4-dihexadecyl-3,5-dioxodocosanoic acid
CID 87909496
3-propyltridecane-2,4-dione
CID 24821904
2-dodecyl-18-methyl-3-oxononadecanoic acid
CID 141083488
2-ethyl-3-oxoicosanoic acid
CID 57213641
5-ethylpentadecan-6-one
CID 114966402

Frequently Asked Questions

What is the IUPAC name of 17-butyltritriacontane-16,18-dione?
The IUPAC name of 17-butyltritriacontane-16,18-dione (CID 173360243) is 17-butyltritriacontane-16,18-dione.
What is the SMILES notation for 17-butyltritriacontane-16,18-dione?
The canonical SMILES for 17-butyltritriacontane-16,18-dione is CCCCCCCCCCCCCCCC(=O)C(CCCC)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 17-butyltritriacontane-16,18-dione?
The InChIKey is KGXSADPHVWTZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-33-36(38)35(32-9-6-3)37(39)34-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h35H,4-34H2,1-3H3.
What are the key properties of 17-butyltritriacontane-16,18-dione?
17-butyltritriacontane-16,18-dione has a molecular weight of 548.98 g/mol, XLogP of 12.89, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-butyltritriacontane-16,18-dione is sourced from PubChem (CID 173360243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).