1-(tert-butylamino)-14,14-dimethyl-13-methylidenepentadecan-6-one

C22H43NO — CID 58275718

IUPAC1-(tert-butylamino)-14,14-dimethyl-13-methylidenepentadecan-6-one
SMILESC=C(CCCCCCC(=O)CCCCCNC(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H43NO/c1-19(21(2,3)4)15-11-8-9-12-16-20(24)17-13-10-14-18-23-22(5,6)7/h23H,1,8-18H2,2-7H3
InChIKeyKIOVUKQSBFPWDL-UHFFFAOYSA-N
MW337.59 g/mol
LogP6.45
Rot. Bonds13

About 1-(tert-butylamino)-14,14-dimethyl-13-methylidenepentadecan-6-one

1-(tert-butylamino)-14,14-dimethyl-13-methylidenepentadecan-6-one (PubChem CID 58275718) has the molecular formula C22H43NO and a molecular weight of 337.59 g/mol. Its IUPAC name is 1-(tert-butylamino)-14,14-dimethyl-13-methylidenepentadecan-6-one.

Molecular Properties

Compound Name1-(tert-butylamino)-14,14-dimethyl-13-methylidenepentadecan-6-one
PubChem CID58275718
Molecular FormulaC22H43NO
Molecular Weight337.59 g/mol
Exact Mass337.33
IUPAC Name1-(tert-butylamino)-14,14-dimethyl-13-methylidenepentadecan-6-one
SMILESC=C(CCCCCCC(=O)CCCCCNC(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H43NO/c1-19(21(2,3)4)15-11-8-9-12-16-20(24)17-13-10-14-18-23-22(5,6)7/h23H,1,8-18H2,2-7H3
InChIKeyKIOVUKQSBFPWDL-UHFFFAOYSA-N
XLogP6.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.59
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-14,14-dimethyl-13-methylidenepentadecan-6-one?
The IUPAC name of 1-(tert-butylamino)-14,14-dimethyl-13-methylidenepentadecan-6-one (CID 58275718) is 1-(tert-butylamino)-14,14-dimethyl-13-methylidenepentadecan-6-one.
What is the SMILES notation for 1-(tert-butylamino)-14,14-dimethyl-13-methylidenepentadecan-6-one?
The canonical SMILES for 1-(tert-butylamino)-14,14-dimethyl-13-methylidenepentadecan-6-one is C=C(CCCCCCC(=O)CCCCCNC(C)(C)C)C(C)(C)C.
What is the InChIKey of 1-(tert-butylamino)-14,14-dimethyl-13-methylidenepentadecan-6-one?
The InChIKey is KIOVUKQSBFPWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO/c1-19(21(2,3)4)15-11-8-9-12-16-20(24)17-13-10-14-18-23-22(5,6)7/h23H,1,8-18H2,2-7H3.
What are the key properties of 1-(tert-butylamino)-14,14-dimethyl-13-methylidenepentadecan-6-one?
1-(tert-butylamino)-14,14-dimethyl-13-methylidenepentadecan-6-one has a molecular weight of 337.59 g/mol, XLogP of 6.45, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-14,14-dimethyl-13-methylidenepentadecan-6-one is sourced from PubChem (CID 58275718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).