4-amino-4-heptadec-8-enylheptane-2,6-diol

C24H49NO2 — CID 54473345

IUPAC4-amino-4-heptadec-8-enylheptane-2,6-diol
SMILESCCCCCCCCC=CCCCCCCCC(N)(CC(C)O)CC(C)O
InChIInChI=1S/C24H49NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(25,20-22(2)26)21-23(3)27/h11-12,22-23,26-27H,4-10,13-21,25H2,1-3H3
InChIKeyXJUZYEIHDRALQI-UHFFFAOYSA-N
MW383.66 g/mol
LogP6.26
Rot. Bonds19

About 4-amino-4-heptadec-8-enylheptane-2,6-diol

4-amino-4-heptadec-8-enylheptane-2,6-diol (PubChem CID 54473345) has the molecular formula C24H49NO2 and a molecular weight of 383.66 g/mol. Its IUPAC name is 4-amino-4-heptadec-8-enylheptane-2,6-diol.

Molecular Properties

Compound Name4-amino-4-heptadec-8-enylheptane-2,6-diol
PubChem CID54473345
Molecular FormulaC24H49NO2
Molecular Weight383.66 g/mol
Exact Mass383.38
IUPAC Name4-amino-4-heptadec-8-enylheptane-2,6-diol
SMILESCCCCCCCCC=CCCCCCCCC(N)(CC(C)O)CC(C)O
InChIInChI=1S/C24H49NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(25,20-22(2)26)21-23(3)27/h11-12,22-23,26-27H,4-10,13-21,25H2,1-3H3
InChIKeyXJUZYEIHDRALQI-UHFFFAOYSA-N
XLogP6.26
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.66
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(E)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,14-triol
CID 21849305
2-amino-2-[(E)-octadec-9-enyl]propane-1,3-diol;hydrochloride
CID 21849557
3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol;chloromethane
CID 22136876
3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol
CID 22136877
3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol
CID 22492813
2-Amino-2-(1,12-dihydroxy-4-octadecenyl)-1,3-propanediol
CID 53764294
3-Amino-3-docos-13-enylpentane-1,5-diol
CID 53773087
3-Amino-4-ethyl-3-icos-11-en-3-ylhenicos-12-en-2-ol
CID 54021916
3-Heptadec-8-enyl-3-(methylamino)pentane-1,5-diol
CID 54053798
3-Amino-3-octadec-9-enylpentane-1,5-diol
CID 54196202
3-Amino-3-octadec-9-en-2-ylpentane-1,5-diol
CID 54328395
2-Amino-2-octadec-9-enylpropane-1,3-diol
CID 54365112

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-heptadec-8-enylheptane-2,6-diol?
The IUPAC name of 4-amino-4-heptadec-8-enylheptane-2,6-diol (CID 54473345) is 4-amino-4-heptadec-8-enylheptane-2,6-diol.
What is the SMILES notation for 4-amino-4-heptadec-8-enylheptane-2,6-diol?
The canonical SMILES for 4-amino-4-heptadec-8-enylheptane-2,6-diol is CCCCCCCCC=CCCCCCCCC(N)(CC(C)O)CC(C)O.
What is the InChIKey of 4-amino-4-heptadec-8-enylheptane-2,6-diol?
The InChIKey is XJUZYEIHDRALQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(25,20-22(2)26)21-23(3)27/h11-12,22-23,26-27H,4-10,13-21,25H2,1-3H3.
What are the key properties of 4-amino-4-heptadec-8-enylheptane-2,6-diol?
4-amino-4-heptadec-8-enylheptane-2,6-diol has a molecular weight of 383.66 g/mol, XLogP of 6.26, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-heptadec-8-enylheptane-2,6-diol is sourced from PubChem (CID 54473345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).