(6S)-9-[(1S,2S)-2-dodecylcyclopropyl]nona-2,4-diyne-1,6-diol

C24H40O2 — CID 162877817

IUPAC(6S)-9-[(1S,2S)-2-dodecylcyclopropyl]nona-2,4-diyne-1,6-diol
SMILESCCCCCCCCCCCC[C@H]1C[C@@H]1CCC[C@H](O)C#CC#CCO
InChIInChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-12-16-22-21-23(22)17-15-19-24(26)18-13-11-14-20-25/h22-26H,2-10,12,15-17,19-21H2,1H3/t22-,23-,24+/m0/s1
InChIKeyJOHTYJMIIFZAKY-KMDXXIMOSA-N
MW360.58 g/mol
LogP5.46
Rot. Bonds15

About (6S)-9-[(1S,2S)-2-dodecylcyclopropyl]nona-2,4-diyne-1,6-diol

(6S)-9-[(1S,2S)-2-dodecylcyclopropyl]nona-2,4-diyne-1,6-diol (PubChem CID 162877817) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is (6S)-9-[(1S,2S)-2-dodecylcyclopropyl]nona-2,4-diyne-1,6-diol.

Molecular Properties

Compound Name(6S)-9-[(1S,2S)-2-dodecylcyclopropyl]nona-2,4-diyne-1,6-diol
PubChem CID162877817
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name(6S)-9-[(1S,2S)-2-dodecylcyclopropyl]nona-2,4-diyne-1,6-diol
SMILESCCCCCCCCCCCC[C@H]1C[C@@H]1CCC[C@H](O)C#CC#CCO
InChIInChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-12-16-22-21-23(22)17-15-19-24(26)18-13-11-14-20-25/h22-26H,2-10,12,15-17,19-21H2,1H3/t22-,23-,24+/m0/s1
InChIKeyJOHTYJMIIFZAKY-KMDXXIMOSA-N
XLogP5.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-(2-dodecylcyclopropyl)nona-2,4-diyne-1,6-diol
CID 162877816
(6R)-tricos-16-en-2,4-diyne-1,6-diol
CID 162886871
(Z,6R)-tricos-16-en-2,4-diyne-1,6-diol
CID 23425024
1,2-dioctylcyclopropane
CID 21337627
1-hexyl-2-undecylcyclopropane
CID 58049498
heptadeca-4,6-diyne-1,8-diol
CID 175955056
[(1S,2S)-2-octylcyclopropyl]methanol
CID 121360287
2-[(1S,2S)-2-hexylcyclopropyl]ethanol
CID 71388478
5-[(1R,2S)-2-decylcyclopropyl]pentan-1-ol
CID 10923562
dodeca-2,4-diyn-1-ol
CID 11816199
1-propyl-2-undecylcyclopropane
CID 123636027
1-butyl-2-[8-(2-butylcyclopropyl)octyl]cyclopropane
CID 23590146

Frequently Asked Questions

What is the IUPAC name of (6S)-9-[(1S,2S)-2-dodecylcyclopropyl]nona-2,4-diyne-1,6-diol?
The IUPAC name of (6S)-9-[(1S,2S)-2-dodecylcyclopropyl]nona-2,4-diyne-1,6-diol (CID 162877817) is (6S)-9-[(1S,2S)-2-dodecylcyclopropyl]nona-2,4-diyne-1,6-diol.
What is the SMILES notation for (6S)-9-[(1S,2S)-2-dodecylcyclopropyl]nona-2,4-diyne-1,6-diol?
The canonical SMILES for (6S)-9-[(1S,2S)-2-dodecylcyclopropyl]nona-2,4-diyne-1,6-diol is CCCCCCCCCCCC[C@H]1C[C@@H]1CCC[C@H](O)C#CC#CCO.
What is the InChIKey of (6S)-9-[(1S,2S)-2-dodecylcyclopropyl]nona-2,4-diyne-1,6-diol?
The InChIKey is JOHTYJMIIFZAKY-KMDXXIMOSA-N. The full InChI is InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-12-16-22-21-23(22)17-15-19-24(26)18-13-11-14-20-25/h22-26H,2-10,12,15-17,19-21H2,1H3/t22-,23-,24+/m0/s1.
What are the key properties of (6S)-9-[(1S,2S)-2-dodecylcyclopropyl]nona-2,4-diyne-1,6-diol?
(6S)-9-[(1S,2S)-2-dodecylcyclopropyl]nona-2,4-diyne-1,6-diol has a molecular weight of 360.58 g/mol, XLogP of 5.46, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9-[(1S,2S)-2-dodecylcyclopropyl]nona-2,4-diyne-1,6-diol is sourced from PubChem (CID 162877817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).