6-heptyltetradecane-2,5-dione

C21H40O2 — CID 129213457

IUPAC6-heptyltetradecane-2,5-dione
SMILESCCCCCCCCC(CCCCCCC)C(=O)CCC(C)=O
InChIInChI=1S/C21H40O2/c1-4-6-8-10-12-14-16-20(15-13-11-9-7-5-2)21(23)18-17-19(3)22/h20H,4-18H2,1-3H3
InChIKeyJZTMFSSTXPUWCO-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.65
Rot. Bonds17

About 6-heptyltetradecane-2,5-dione

6-heptyltetradecane-2,5-dione (PubChem CID 129213457) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 6-heptyltetradecane-2,5-dione.

Molecular Properties

Compound Name6-heptyltetradecane-2,5-dione
PubChem CID129213457
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name6-heptyltetradecane-2,5-dione
SMILESCCCCCCCCC(CCCCCCC)C(=O)CCC(C)=O
InChIInChI=1S/C21H40O2/c1-4-6-8-10-12-14-16-20(15-13-11-9-7-5-2)21(23)18-17-19(3)22/h20H,4-18H2,1-3H3
InChIKeyJZTMFSSTXPUWCO-UHFFFAOYSA-N
XLogP6.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.65
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

5-ethylundecan-4-one
CID 11687075
3-pentylnonan-2-one
CID 21290467
5-ethylpentadecane-2,4-dione
CID 11715963
5-ethylpentadecan-6-one
CID 114966402
3-butylundecan-2-one
CID 10922232
10-hydroxynonadecan-2-one
CID 15922920
(13R)-13-hydroxynonadecan-2-one
CID 58468474
(7S)-7-hydroxydotriacontan-2-one
CID 162871149
17-methylpentacosan-2-one
CID 57068605
heptadecan-2-one;hexadecan-2-one;10-hydroxyheptadecan-2-one;11-hydroxyheptadecan-2-one;pentadecan-2-one
CID 163962399
22,24-di(henicosyl)pentatetracontan-23-one
CID 174350862
9,11-dipentylnonadecan-10-one
CID 174915946

Frequently Asked Questions

What is the IUPAC name of 6-heptyltetradecane-2,5-dione?
The IUPAC name of 6-heptyltetradecane-2,5-dione (CID 129213457) is 6-heptyltetradecane-2,5-dione.
What is the SMILES notation for 6-heptyltetradecane-2,5-dione?
The canonical SMILES for 6-heptyltetradecane-2,5-dione is CCCCCCCCC(CCCCCCC)C(=O)CCC(C)=O.
What is the InChIKey of 6-heptyltetradecane-2,5-dione?
The InChIKey is JZTMFSSTXPUWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-4-6-8-10-12-14-16-20(15-13-11-9-7-5-2)21(23)18-17-19(3)22/h20H,4-18H2,1-3H3.
What are the key properties of 6-heptyltetradecane-2,5-dione?
6-heptyltetradecane-2,5-dione has a molecular weight of 324.55 g/mol, XLogP of 6.65, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyltetradecane-2,5-dione is sourced from PubChem (CID 129213457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).