cis-(1S,2S,3Z)-2-(hexylamino)-3-tetradecylidenecyclohexan-1-ol

C26H51NO — CID 24798788

IUPACcis-(1S,2S,3Z)-2-(hexylamino)-3-tetradecylidenecyclohexan-1-ol
SMILESCCCCCCCCCCCCC/C=C1/CCC[C@H](O)[C@H]1NCCCCCC
InChIInChI=1S/C26H51NO/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-24-21-19-22-25(28)26(24)27-23-18-8-6-4-2/h20,25-28H,3-19,21-23H2,1-2H3/b24-20-/t25-,26-/m0/s1
InChIKeyUPGRHVFYRMLKGO-JHEPNXLRSA-N
MW393.70 g/mol
LogP7.70
Rot. Bonds18

About cis-(1S,2S,3Z)-2-(hexylamino)-3-tetradecylidenecyclohexan-1-ol

cis-(1S,2S,3Z)-2-(hexylamino)-3-tetradecylidenecyclohexan-1-ol (PubChem CID 24798788) has the molecular formula C26H51NO and a molecular weight of 393.70 g/mol. Its IUPAC name is cis-(1S,2S,3Z)-2-(hexylamino)-3-tetradecylidenecyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,2S,3Z)-2-(hexylamino)-3-tetradecylidenecyclohexan-1-ol
PubChem CID24798788
Molecular FormulaC26H51NO
Molecular Weight393.70 g/mol
Exact Mass393.40
IUPAC Namecis-(1S,2S,3Z)-2-(hexylamino)-3-tetradecylidenecyclohexan-1-ol
SMILESCCCCCCCCCCCCC/C=C1/CCC[C@H](O)[C@H]1NCCCCCC
InChIInChI=1S/C26H51NO/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-24-21-19-22-25(28)26(24)27-23-18-8-6-4-2/h20,25-28H,3-19,21-23H2,1-2H3/b24-20-/t25-,26-/m0/s1
InChIKeyUPGRHVFYRMLKGO-JHEPNXLRSA-N
XLogP7.70
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.70
LogP ≤ 57.70
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'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S,3Z)-2-(hexylamino)-3-tetradecylidenecyclohexan-1-ol?
The IUPAC name of cis-(1S,2S,3Z)-2-(hexylamino)-3-tetradecylidenecyclohexan-1-ol (CID 24798788) is cis-(1S,2S,3Z)-2-(hexylamino)-3-tetradecylidenecyclohexan-1-ol.
What is the SMILES notation for cis-(1S,2S,3Z)-2-(hexylamino)-3-tetradecylidenecyclohexan-1-ol?
The canonical SMILES for cis-(1S,2S,3Z)-2-(hexylamino)-3-tetradecylidenecyclohexan-1-ol is CCCCCCCCCCCCC/C=C1/CCC[C@H](O)[C@H]1NCCCCCC.
What is the InChIKey of cis-(1S,2S,3Z)-2-(hexylamino)-3-tetradecylidenecyclohexan-1-ol?
The InChIKey is UPGRHVFYRMLKGO-JHEPNXLRSA-N. The full InChI is InChI=1S/C26H51NO/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-24-21-19-22-25(28)26(24)27-23-18-8-6-4-2/h20,25-28H,3-19,21-23H2,1-2H3/b24-20-/t25-,26-/m0/s1.
What are the key properties of cis-(1S,2S,3Z)-2-(hexylamino)-3-tetradecylidenecyclohexan-1-ol?
cis-(1S,2S,3Z)-2-(hexylamino)-3-tetradecylidenecyclohexan-1-ol has a molecular weight of 393.70 g/mol, XLogP of 7.70, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S,3Z)-2-(hexylamino)-3-tetradecylidenecyclohexan-1-ol is sourced from PubChem (CID 24798788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).