bis(hexane);4-pentylheptane-2,6-dione

C24H50O2 — CID 87439335

IUPACbis(hexane);4-pentylheptane-2,6-dione
SMILESCCCCCC.CCCCCC.CCCCCC(CC(C)=O)CC(C)=O
InChIInChI=1S/C12H22O2.2C6H14/c1-4-5-6-7-12(8-10(2)13)9-11(3)14;2*1-3-5-6-4-2/h12H,4-9H2,1-3H3;2*3-6H2,1-2H3
InChIKeyGERVPGYGHVGGSF-UHFFFAOYSA-N
MW370.66 g/mol
LogP8.31
Rot. Bonds14

About bis(hexane);4-pentylheptane-2,6-dione

bis(hexane);4-pentylheptane-2,6-dione (PubChem CID 87439335) has the molecular formula C24H50O2 and a molecular weight of 370.66 g/mol. Its IUPAC name is bis(hexane);4-pentylheptane-2,6-dione.

Molecular Properties

Compound Namebis(hexane);4-pentylheptane-2,6-dione
PubChem CID87439335
Molecular FormulaC24H50O2
Molecular Weight370.66 g/mol
Exact Mass370.38
IUPAC Namebis(hexane);4-pentylheptane-2,6-dione
SMILESCCCCCC.CCCCCC.CCCCCC(CC(C)=O)CC(C)=O
InChIInChI=1S/C12H22O2.2C6H14/c1-4-5-6-7-12(8-10(2)13)9-11(3)14;2*1-3-5-6-4-2/h12H,4-9H2,1-3H3;2*3-6H2,1-2H3
InChIKeyGERVPGYGHVGGSF-UHFFFAOYSA-N
XLogP8.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.66
LogP ≤ 58.31
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

4-propyloctan-2-one
CID 15632958
3-heptylpentanedioic acid
CID 14574131
4-bromononan-2-one
CID 86211202
3-tetradecyloctadecanoic acid
CID 18954670
5-ethylundecan-2-one
CID 90150873
2-(2-oxopropyl)heptanal
CID 10442122
(4S)-4-ethylheptan-2-one
CID 87332428
3-tetradecylheptadecanamide
CID 89491134
4-methoxyundecan-2-one
CID 14005013
4-ethoxytridecan-2-one
CID 89225856
3-ethyloctanoic acid;neodymium
CID 174650378
(3S)-3-(hydroxymethyl)decanoic acid
CID 88616770

Frequently Asked Questions

What is the IUPAC name of bis(hexane);4-pentylheptane-2,6-dione?
The IUPAC name of bis(hexane);4-pentylheptane-2,6-dione (CID 87439335) is bis(hexane);4-pentylheptane-2,6-dione.
What is the SMILES notation for bis(hexane);4-pentylheptane-2,6-dione?
The canonical SMILES for bis(hexane);4-pentylheptane-2,6-dione is CCCCCC.CCCCCC.CCCCCC(CC(C)=O)CC(C)=O.
What is the InChIKey of bis(hexane);4-pentylheptane-2,6-dione?
The InChIKey is GERVPGYGHVGGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.2C6H14/c1-4-5-6-7-12(8-10(2)13)9-11(3)14;2*1-3-5-6-4-2/h12H,4-9H2,1-3H3;2*3-6H2,1-2H3.
What are the key properties of bis(hexane);4-pentylheptane-2,6-dione?
bis(hexane);4-pentylheptane-2,6-dione has a molecular weight of 370.66 g/mol, XLogP of 8.31, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexane);4-pentylheptane-2,6-dione is sourced from PubChem (CID 87439335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).