3-amino-4-hexadec-7-enylhexane-1,6-diol

C22H45NO2 — CID 57070237

IUPAC3-amino-4-hexadec-7-enylhexane-1,6-diol
SMILESCCCCCCCCC=CCCCCCCC(CCO)C(N)CCO
InChIInChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(17-19-24)22(23)18-20-25/h9-10,21-22,24-25H,2-8,11-20,23H2,1H3
InChIKeyJVWXTLSVXSYVEU-UHFFFAOYSA-N
MW355.61 g/mol
LogP5.34
Rot. Bonds19

About 3-amino-4-hexadec-7-enylhexane-1,6-diol

3-amino-4-hexadec-7-enylhexane-1,6-diol (PubChem CID 57070237) has the molecular formula C22H45NO2 and a molecular weight of 355.61 g/mol. Its IUPAC name is 3-amino-4-hexadec-7-enylhexane-1,6-diol.

Molecular Properties

Compound Name3-amino-4-hexadec-7-enylhexane-1,6-diol
PubChem CID57070237
Molecular FormulaC22H45NO2
Molecular Weight355.61 g/mol
Exact Mass355.35
IUPAC Name3-amino-4-hexadec-7-enylhexane-1,6-diol
SMILESCCCCCCCCC=CCCCCCCC(CCO)C(N)CCO
InChIInChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(17-19-24)22(23)18-20-25/h9-10,21-22,24-25H,2-8,11-20,23H2,1H3
InChIKeyJVWXTLSVXSYVEU-UHFFFAOYSA-N
XLogP5.34
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.61
LogP ≤ 55.34
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

Aplidiasphingosine
CID 42608352
(2S,3R)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol
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(3S,9Z,12Z)-3-aminooctadeca-9,12-dien-1-ol
CID 162411586
8,16-Octadecadiene-1,3,14-triol, 2-amino-5,9,13,17-tetramethyl-, (2S,3S,5S,8E,13R,14S)-
CID 6440417
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
3-(17-Aminoheptadec-8-enyl)pentane-1,5-diol
CID 53431059
3-Amino-3-docos-13-enylpentane-1,5-diol
CID 53773087
3-Heptadec-8-enyl-3-(methylamino)pentane-1,5-diol
CID 54053798
3-Amino-3-octadec-9-enylpentane-1,5-diol
CID 54196202
2-[[2-(Hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol
CID 54274440
2-Amino-2-(1-aminoheptadecyl)docosa-7,10,13,16-tetraen-1-ol
CID 54290066

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hexadec-7-enylhexane-1,6-diol?
The IUPAC name of 3-amino-4-hexadec-7-enylhexane-1,6-diol (CID 57070237) is 3-amino-4-hexadec-7-enylhexane-1,6-diol.
What is the SMILES notation for 3-amino-4-hexadec-7-enylhexane-1,6-diol?
The canonical SMILES for 3-amino-4-hexadec-7-enylhexane-1,6-diol is CCCCCCCCC=CCCCCCCC(CCO)C(N)CCO.
What is the InChIKey of 3-amino-4-hexadec-7-enylhexane-1,6-diol?
The InChIKey is JVWXTLSVXSYVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(17-19-24)22(23)18-20-25/h9-10,21-22,24-25H,2-8,11-20,23H2,1H3.
What are the key properties of 3-amino-4-hexadec-7-enylhexane-1,6-diol?
3-amino-4-hexadec-7-enylhexane-1,6-diol has a molecular weight of 355.61 g/mol, XLogP of 5.34, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hexadec-7-enylhexane-1,6-diol is sourced from PubChem (CID 57070237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).