3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol

C28H57NO — CID 170615602

IUPAC3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol
SMILESC=C(CCCCCCCCC)C(C)(CCCCCCCC)CCCCNCCCO
InChIInChI=1S/C28H57NO/c1-5-7-9-11-13-14-16-21-27(3)28(4,22-17-15-12-10-8-6-2)23-18-19-24-29-25-20-26-30/h29-30H,3,5-26H2,1-2,4H3
InChIKeyWRCACVKGHFAZRO-UHFFFAOYSA-N
MW423.77 g/mol
LogP8.58
Rot. Bonds24

About 3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol

3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol (PubChem CID 170615602) has the molecular formula C28H57NO and a molecular weight of 423.77 g/mol. Its IUPAC name is 3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol
PubChem CID170615602
Molecular FormulaC28H57NO
Molecular Weight423.77 g/mol
Exact Mass423.44
IUPAC Name3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol
SMILESC=C(CCCCCCCCC)C(C)(CCCCCCCC)CCCCNCCCO
InChIInChI=1S/C28H57NO/c1-5-7-9-11-13-14-16-21-27(3)28(4,22-17-15-12-10-8-6-2)23-18-19-24-29-25-20-26-30/h29-30H,3,5-26H2,1-2,4H3
InChIKeyWRCACVKGHFAZRO-UHFFFAOYSA-N
XLogP8.58
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.77
LogP ≤ 58.58
H-Bond Donors ≤ 52
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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Related Compounds

Ethane;3-[(5-ethyl-5-methylhept-1-en-2-yl)amino]propan-1-ol
CID 145208915
1-(Ethylamino)-5-methylhexan-3-ol;4-ethyl-2-methylhex-1-ene
CID 145466255
3,5,6-Trimethyl-5-[2-(3-methylazepan-3-yl)ethyl]hept-6-en-1-ol
CID 163566505
3-[(3-Butyl-3-methylnonyl)amino]propan-1-ol
CID 170045462
Ethane;3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol;octane;prop-1-ene
CID 170615601
Ethane;2-methyl-10-methylidene-11-propylpentadecane;5-(2-methylnonylamino)pentan-1-ol;propane
CID 177148739
2-[[(3,5-Dimethylcyclohex-3-en-1-yl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106252244
1-[(4,4,7-Trimethyl-2-methylideneoct-7-enyl)amino]ethanol
CID 145266384

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol?
The IUPAC name of 3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol (CID 170615602) is 3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol.
What is the SMILES notation for 3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol?
The canonical SMILES for 3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol is C=C(CCCCCCCCC)C(C)(CCCCCCCC)CCCCNCCCO.
What is the InChIKey of 3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol?
The InChIKey is WRCACVKGHFAZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57NO/c1-5-7-9-11-13-14-16-21-27(3)28(4,22-17-15-12-10-8-6-2)23-18-19-24-29-25-20-26-30/h29-30H,3,5-26H2,1-2,4H3.
What are the key properties of 3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol?
3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol has a molecular weight of 423.77 g/mol, XLogP of 8.58, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol is sourced from PubChem (CID 170615602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).