acetic acid;18-methyl-1-(3-prop-2-enoxypropylamino)nonadecan-2-ol

C28H57NO4 — CID 173295975

IUPACacetic acid;18-methyl-1-(3-prop-2-enoxypropylamino)nonadecan-2-ol
SMILESC=CCOCCCNCC(O)CCCCCCCCCCCCCCCC(C)C.CC(=O)O
InChIInChI=1S/C26H53NO2.C2H4O2/c1-4-22-29-23-18-21-27-24-26(28)20-17-15-13-11-9-7-5-6-8-10-12-14-16-19-25(2)3;1-2(3)4/h4,25-28H,1,5-24H2,2-3H3;1H3,(H,3,4)
InChIKeyFEIOFLRCWSBYCG-UHFFFAOYSA-N
MW471.77 g/mol
LogP7.13
Rot. Bonds24

About acetic acid;18-methyl-1-(3-prop-2-enoxypropylamino)nonadecan-2-ol

acetic acid;18-methyl-1-(3-prop-2-enoxypropylamino)nonadecan-2-ol (PubChem CID 173295975) has the molecular formula C28H57NO4 and a molecular weight of 471.77 g/mol. Its IUPAC name is acetic acid;18-methyl-1-(3-prop-2-enoxypropylamino)nonadecan-2-ol.

Molecular Properties

Compound Nameacetic acid;18-methyl-1-(3-prop-2-enoxypropylamino)nonadecan-2-ol
PubChem CID173295975
Molecular FormulaC28H57NO4
Molecular Weight471.77 g/mol
Exact Mass471.43
IUPAC Nameacetic acid;18-methyl-1-(3-prop-2-enoxypropylamino)nonadecan-2-ol
SMILESC=CCOCCCNCC(O)CCCCCCCCCCCCCCCC(C)C.CC(=O)O
InChIInChI=1S/C26H53NO2.C2H4O2/c1-4-22-29-23-18-21-27-24-26(28)20-17-15-13-11-9-7-5-6-8-10-12-14-16-19-25(2)3;1-2(3)4/h4,25-28H,1,5-24H2,2-3H3;1H3,(H,3,4)
InChIKeyFEIOFLRCWSBYCG-UHFFFAOYSA-N
XLogP7.13
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.77
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-(12-methyltridecylamino)undecan-2-ol
CID 87220932
1-(2-aminoethylamino)-3-(7-methyloctoxy)propan-2-ol
CID 175928997
azane;12-prop-2-enoxydodecan-3-ol
CID 175787809
3-(4-methylpentoxy)-N-prop-2-enylpropan-1-amine
CID 164556992
1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid)
CID 159703654
(2S)-3-(7-methyloctylamino)propane-1,2-diol
CID 107815051
1-(7-methyloctylamino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 103600467
acetic acid;ethenyl 18-methylnonadecanoate
CID 174796049
1-ethoxy-3-(5-methylhexylamino)propan-2-ol
CID 115325282
methyl 3-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]propanoate
CID 54935915
2-(6-methylheptylamino)ethane-1,1-diol
CID 175199502
5-methyl-N-[3-(4-methylpentoxy)propyl]hexan-1-amine
CID 163400443

Frequently Asked Questions

What is the IUPAC name of acetic acid;18-methyl-1-(3-prop-2-enoxypropylamino)nonadecan-2-ol?
The IUPAC name of acetic acid;18-methyl-1-(3-prop-2-enoxypropylamino)nonadecan-2-ol (CID 173295975) is acetic acid;18-methyl-1-(3-prop-2-enoxypropylamino)nonadecan-2-ol.
What is the SMILES notation for acetic acid;18-methyl-1-(3-prop-2-enoxypropylamino)nonadecan-2-ol?
The canonical SMILES for acetic acid;18-methyl-1-(3-prop-2-enoxypropylamino)nonadecan-2-ol is C=CCOCCCNCC(O)CCCCCCCCCCCCCCCC(C)C.CC(=O)O.
What is the InChIKey of acetic acid;18-methyl-1-(3-prop-2-enoxypropylamino)nonadecan-2-ol?
The InChIKey is FEIOFLRCWSBYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53NO2.C2H4O2/c1-4-22-29-23-18-21-27-24-26(28)20-17-15-13-11-9-7-5-6-8-10-12-14-16-19-25(2)3;1-2(3)4/h4,25-28H,1,5-24H2,2-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;18-methyl-1-(3-prop-2-enoxypropylamino)nonadecan-2-ol?
acetic acid;18-methyl-1-(3-prop-2-enoxypropylamino)nonadecan-2-ol has a molecular weight of 471.77 g/mol, XLogP of 7.13, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;18-methyl-1-(3-prop-2-enoxypropylamino)nonadecan-2-ol is sourced from PubChem (CID 173295975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).