27-(dimethylamino)heptacos-1-en-3-one

C29H57NO — CID 139647791

IUPAC27-(dimethylamino)heptacos-1-en-3-one
SMILESC=CC(=O)CCCCCCCCCCCCCCCCCCCCCCCCN(C)C
InChIInChI=1S/C29H57NO/c1-4-29(31)27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30(2)3/h4H,1,5-28H2,2-3H3
InChIKeyWBRUZNXSHXMHIV-UHFFFAOYSA-N
MW435.78 g/mol
LogP9.28
Rot. Bonds26

About 27-(dimethylamino)heptacos-1-en-3-one

27-(dimethylamino)heptacos-1-en-3-one (PubChem CID 139647791) has the molecular formula C29H57NO and a molecular weight of 435.78 g/mol. Its IUPAC name is 27-(dimethylamino)heptacos-1-en-3-one.

Molecular Properties

Compound Name27-(dimethylamino)heptacos-1-en-3-one
PubChem CID139647791
Molecular FormulaC29H57NO
Molecular Weight435.78 g/mol
Exact Mass435.44
IUPAC Name27-(dimethylamino)heptacos-1-en-3-one
SMILESC=CC(=O)CCCCCCCCCCCCCCCCCCCCCCCCN(C)C
InChIInChI=1S/C29H57NO/c1-4-29(31)27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30(2)3/h4H,1,5-28H2,2-3H3
InChIKeyWBRUZNXSHXMHIV-UHFFFAOYSA-N
XLogP9.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.78
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(dimethylamino)-N-methylhexanamide
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(1E)-10-(dimethylamino)-1-hydroxyiminodecan-2-one
CID 17027005
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CID 3326465
tritriacont-1-en-3-one
CID 153436316
9-trimethylsilylnon-1-en-3-one
CID 172735839
11-oxotridec-12-enoic acid
CID 3032036
undeca-1,10-dien-3-one
CID 152625957
deca-1,9-dien-3-one
CID 21443589
18-(dimethylamino)-N-propyloctadecanamide
CID 87286031
16-(dimethylamino)-2-methylidenehexadecanamide
CID 23169563
N-[4-(dimethylamino)butyl]docosanamide
CID 87265167
7-(dimethylamino)hept-2-en-4-one
CID 173414808

Frequently Asked Questions

What is the IUPAC name of 27-(dimethylamino)heptacos-1-en-3-one?
The IUPAC name of 27-(dimethylamino)heptacos-1-en-3-one (CID 139647791) is 27-(dimethylamino)heptacos-1-en-3-one.
What is the SMILES notation for 27-(dimethylamino)heptacos-1-en-3-one?
The canonical SMILES for 27-(dimethylamino)heptacos-1-en-3-one is C=CC(=O)CCCCCCCCCCCCCCCCCCCCCCCCN(C)C.
What is the InChIKey of 27-(dimethylamino)heptacos-1-en-3-one?
The InChIKey is WBRUZNXSHXMHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57NO/c1-4-29(31)27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30(2)3/h4H,1,5-28H2,2-3H3.
What are the key properties of 27-(dimethylamino)heptacos-1-en-3-one?
27-(dimethylamino)heptacos-1-en-3-one has a molecular weight of 435.78 g/mol, XLogP of 9.28, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 27-(dimethylamino)heptacos-1-en-3-one is sourced from PubChem (CID 139647791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).