4-decylheptadec-1-en-1-one

C27H52O — CID 91338563

IUPAC4-decylheptadec-1-en-1-one
SMILESCCCCCCCCCCCCCC(CC=C=O)CCCCCCCCCC
InChIInChI=1S/C27H52O/c1-3-5-7-9-11-13-14-15-17-19-21-24-27(25-22-26-28)23-20-18-16-12-10-8-6-4-2/h22,27H,3-21,23-25H2,1-2H3
InChIKeyUOCCLOHNNSALLT-UHFFFAOYSA-N
MW392.71 g/mol
LogP9.61
Rot. Bonds23

About 4-decylheptadec-1-en-1-one

4-decylheptadec-1-en-1-one (PubChem CID 91338563) has the molecular formula C27H52O and a molecular weight of 392.71 g/mol. Its IUPAC name is 4-decylheptadec-1-en-1-one.

Molecular Properties

Compound Name4-decylheptadec-1-en-1-one
PubChem CID91338563
Molecular FormulaC27H52O
Molecular Weight392.71 g/mol
Exact Mass392.40
IUPAC Name4-decylheptadec-1-en-1-one
SMILESCCCCCCCCCCCCCC(CC=C=O)CCCCCCCCCC
InChIInChI=1S/C27H52O/c1-3-5-7-9-11-13-14-15-17-19-21-24-27(25-22-26-28)23-20-18-16-12-10-8-6-4-2/h22,27H,3-21,23-25H2,1-2H3
InChIKeyUOCCLOHNNSALLT-UHFFFAOYSA-N
XLogP9.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.71
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

12-oxo-3-pentyldodec-11-enal
CID 88697935
3-nonyldodecanal
CID 142613821
3-propylnonanal
CID 54180960
17-prop-2-enyltetratriacontane
CID 173452630
23-pentyloctatetracontane
CID 90998666
7-pentyltetracosane
CID 91021095
20,26-di(heptadecyl)pentatetracontane
CID 102213068
7-pentylpentacosane
CID 91214353
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
11-pentylheptacosane
CID 91575569
17-pentylhexatriacontane
CID 91327833
13-pentylheptacosane
CID 91387927

Frequently Asked Questions

What is the IUPAC name of 4-decylheptadec-1-en-1-one?
The IUPAC name of 4-decylheptadec-1-en-1-one (CID 91338563) is 4-decylheptadec-1-en-1-one.
What is the SMILES notation for 4-decylheptadec-1-en-1-one?
The canonical SMILES for 4-decylheptadec-1-en-1-one is CCCCCCCCCCCCCC(CC=C=O)CCCCCCCCCC.
What is the InChIKey of 4-decylheptadec-1-en-1-one?
The InChIKey is UOCCLOHNNSALLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O/c1-3-5-7-9-11-13-14-15-17-19-21-24-27(25-22-26-28)23-20-18-16-12-10-8-6-4-2/h22,27H,3-21,23-25H2,1-2H3.
What are the key properties of 4-decylheptadec-1-en-1-one?
4-decylheptadec-1-en-1-one has a molecular weight of 392.71 g/mol, XLogP of 9.61, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decylheptadec-1-en-1-one is sourced from PubChem (CID 91338563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).