heptacosane-10,12-dione

C27H52O2 — CID 14235516

IUPACheptacosane-10,12-dione
SMILESCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC
InChIInChI=1S/C27H52O2/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-27(29)25-26(28)23-21-19-17-10-8-6-4-2/h3-25H2,1-2H3
InChIKeySMZYJVMNHONWKX-UHFFFAOYSA-N
MW408.71 g/mol
LogP9.14
Rot. Bonds24

About heptacosane-10,12-dione

heptacosane-10,12-dione (PubChem CID 14235516) has the molecular formula C27H52O2 and a molecular weight of 408.71 g/mol. Its IUPAC name is heptacosane-10,12-dione.

Molecular Properties

Compound Nameheptacosane-10,12-dione
PubChem CID14235516
Molecular FormulaC27H52O2
Molecular Weight408.71 g/mol
Exact Mass408.40
IUPAC Nameheptacosane-10,12-dione
SMILESCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC
InChIInChI=1S/C27H52O2/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-27(29)25-26(28)23-21-19-17-10-8-6-4-2/h3-25H2,1-2H3
InChIKeySMZYJVMNHONWKX-UHFFFAOYSA-N
XLogP9.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 59.14
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

tetradecane-3,5-dione
CID 140998856
16,18-dioxoheptacosanoic acid
CID 101056958
pentacosan-7-one
CID 54551687
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
ethane-1,2-diol;pentadecane-6,8,10-trione
CID 174881154
3-oxoicosanethioic S-acid
CID 57319245
dodecane-3,5,7-trione
CID 176730741

Frequently Asked Questions

What is the IUPAC name of heptacosane-10,12-dione?
The IUPAC name of heptacosane-10,12-dione (CID 14235516) is heptacosane-10,12-dione.
What is the SMILES notation for heptacosane-10,12-dione?
The canonical SMILES for heptacosane-10,12-dione is CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC.
What is the InChIKey of heptacosane-10,12-dione?
The InChIKey is SMZYJVMNHONWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O2/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-27(29)25-26(28)23-21-19-17-10-8-6-4-2/h3-25H2,1-2H3.
What are the key properties of heptacosane-10,12-dione?
heptacosane-10,12-dione has a molecular weight of 408.71 g/mol, XLogP of 9.14, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptacosane-10,12-dione is sourced from PubChem (CID 14235516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).