13-aminoheptacosan-12-ol

C27H57NO — CID 118194809

IUPAC13-aminoheptacosan-12-ol
SMILESCCCCCCCCCCCCCCC(N)C(O)CCCCCCCCCCC
InChIInChI=1S/C27H57NO/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-26(28)27(29)25-23-21-19-16-12-10-8-6-4-2/h26-27,29H,3-25,28H2,1-2H3
InChIKeyMCCLGZGVCHZTKS-UHFFFAOYSA-N
MW411.76 g/mol
LogP8.69
Rot. Bonds24

About 13-aminoheptacosan-12-ol

13-aminoheptacosan-12-ol (PubChem CID 118194809) has the molecular formula C27H57NO and a molecular weight of 411.76 g/mol. Its IUPAC name is 13-aminoheptacosan-12-ol.

Molecular Properties

Compound Name13-aminoheptacosan-12-ol
PubChem CID118194809
Molecular FormulaC27H57NO
Molecular Weight411.76 g/mol
Exact Mass411.44
IUPAC Name13-aminoheptacosan-12-ol
SMILESCCCCCCCCCCCCCCC(N)C(O)CCCCCCCCCCC
InChIInChI=1S/C27H57NO/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-26(28)27(29)25-23-21-19-16-12-10-8-6-4-2/h26-27,29H,3-25,28H2,1-2H3
InChIKeyMCCLGZGVCHZTKS-UHFFFAOYSA-N
XLogP8.69
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.76
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 10584805
10,18-diaminooctadecan-9-ol
CID 19842914
(2S)-2-aminopentadecane-1,3-diol
CID 71424335
2-aminopentadecane-1,3-diol
CID 56979816
(2S,3R)-2-aminodocosane-1,3-diol
CID 10247786
(2S,3S)-3-aminoheptadecane-1,2-diol
CID 10085469
3-aminononane-1,4-diol
CID 87704254
1-aminooctadecane-1,2-diol
CID 54498715
(4S,5R)-4-amino-2-methyltetradecan-5-ol
CID 118735808
4-amino-2-methylundecan-5-ol
CID 72805371
hexadecane-6,7-diamine
CID 57245820
nonacosane-14,15-diol
CID 91509633

Frequently Asked Questions

What is the IUPAC name of 13-aminoheptacosan-12-ol?
The IUPAC name of 13-aminoheptacosan-12-ol (CID 118194809) is 13-aminoheptacosan-12-ol.
What is the SMILES notation for 13-aminoheptacosan-12-ol?
The canonical SMILES for 13-aminoheptacosan-12-ol is CCCCCCCCCCCCCCC(N)C(O)CCCCCCCCCCC.
What is the InChIKey of 13-aminoheptacosan-12-ol?
The InChIKey is MCCLGZGVCHZTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57NO/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-26(28)27(29)25-23-21-19-16-12-10-8-6-4-2/h26-27,29H,3-25,28H2,1-2H3.
What are the key properties of 13-aminoheptacosan-12-ol?
13-aminoheptacosan-12-ol has a molecular weight of 411.76 g/mol, XLogP of 8.69, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-aminoheptacosan-12-ol is sourced from PubChem (CID 118194809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).