(3S,8R)-8-(butylamino)heptadec-1-en-4,6-diyn-3-ol

C21H35NO — CID 71761408

IUPAC(3S,8R)-8-(butylamino)heptadec-1-en-4,6-diyn-3-ol
SMILESC=C[C@H](O)C#CC#C[C@@H](CCCCCCCCC)NCCCC
InChIInChI=1S/C21H35NO/c1-4-7-9-10-11-12-13-16-20(22-19-8-5-2)17-14-15-18-21(23)6-3/h6,20-23H,3-5,7-13,16,19H2,1-2H3/t20-,21+/m1/s1
InChIKeyASHBUPSMMOPFQN-RTWAWAEBSA-N
MW317.52 g/mol
LogP4.44
Rot. Bonds13

About (3S,8R)-8-(butylamino)heptadec-1-en-4,6-diyn-3-ol

(3S,8R)-8-(butylamino)heptadec-1-en-4,6-diyn-3-ol (PubChem CID 71761408) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is (3S,8R)-8-(butylamino)heptadec-1-en-4,6-diyn-3-ol.

Molecular Properties

Compound Name(3S,8R)-8-(butylamino)heptadec-1-en-4,6-diyn-3-ol
PubChem CID71761408
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name(3S,8R)-8-(butylamino)heptadec-1-en-4,6-diyn-3-ol
SMILESC=C[C@H](O)C#CC#C[C@@H](CCCCCCCCC)NCCCC
InChIInChI=1S/C21H35NO/c1-4-7-9-10-11-12-13-16-20(22-19-8-5-2)17-14-15-18-21(23)6-3/h6,20-23H,3-5,7-13,16,19H2,1-2H3/t20-,21+/m1/s1
InChIKeyASHBUPSMMOPFQN-RTWAWAEBSA-N
XLogP4.44
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 54.44
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S,8R)-8-(butylamino)heptadec-1-en-4,6-diyn-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,8R)-8-(butylamino)-3-ethenylheptadeca-4,6-diynoic acid
CID 71761360
(3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol
CID 95359672
(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol;(3R,8S,9E)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CID 87532668
(3R,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CID 102184429
(8E)-heptadeca-1,8-dien-4,6-diyn-3-ol
CID 87603284
(3S,9S,10R)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol
CID 162880881
(3R,9S,10S)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol
CID 16656203
1-(butylamino)dodecan-1-ol
CID 88517958
1-(butylamino)heptan-1-ol
CID 88518025
1-(hexadecylamino)prop-2-en-1-ol
CID 143379155
deca-1,9-dien-4,6-diyne-3,8-diol
CID 10583112
(9Z,15S)-15-hydroxyheptadeca-9,16-dien-11,13-diyn-8-one
CID 162924335

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-8-(butylamino)heptadec-1-en-4,6-diyn-3-ol?
The IUPAC name of (3S,8R)-8-(butylamino)heptadec-1-en-4,6-diyn-3-ol (CID 71761408) is (3S,8R)-8-(butylamino)heptadec-1-en-4,6-diyn-3-ol.
What is the SMILES notation for (3S,8R)-8-(butylamino)heptadec-1-en-4,6-diyn-3-ol?
The canonical SMILES for (3S,8R)-8-(butylamino)heptadec-1-en-4,6-diyn-3-ol is C=C[C@H](O)C#CC#C[C@@H](CCCCCCCCC)NCCCC.
What is the InChIKey of (3S,8R)-8-(butylamino)heptadec-1-en-4,6-diyn-3-ol?
The InChIKey is ASHBUPSMMOPFQN-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H35NO/c1-4-7-9-10-11-12-13-16-20(22-19-8-5-2)17-14-15-18-21(23)6-3/h6,20-23H,3-5,7-13,16,19H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of (3S,8R)-8-(butylamino)heptadec-1-en-4,6-diyn-3-ol?
(3S,8R)-8-(butylamino)heptadec-1-en-4,6-diyn-3-ol has a molecular weight of 317.52 g/mol, XLogP of 4.44, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-8-(butylamino)heptadec-1-en-4,6-diyn-3-ol is sourced from PubChem (CID 71761408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).