(Z,1S)-1-(butylamino)oct-5-en-1-ol

C12H25NO — CID 89354551

IUPAC(Z,1S)-1-(butylamino)oct-5-en-1-ol
SMILESCC/C=C\CCC[C@H](O)NCCCC
InChIInChI=1S/C12H25NO/c1-3-5-7-8-9-10-12(14)13-11-6-4-2/h5,7,12-14H,3-4,6,8-11H2,1-2H3/b7-5-/t12-/m0/s1
InChIKeyPQUTWPBOWOXUJD-HWPRWLFBSA-N
MW199.34 g/mol
LogP2.83
Rot. Bonds9

About (Z,1S)-1-(butylamino)oct-5-en-1-ol

(Z,1S)-1-(butylamino)oct-5-en-1-ol (PubChem CID 89354551) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is (Z,1S)-1-(butylamino)oct-5-en-1-ol.

Molecular Properties

Compound Name(Z,1S)-1-(butylamino)oct-5-en-1-ol
PubChem CID89354551
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name(Z,1S)-1-(butylamino)oct-5-en-1-ol
SMILESCC/C=C\CCC[C@H](O)NCCCC
InChIInChI=1S/C12H25NO/c1-3-5-7-8-9-10-12(14)13-11-6-4-2/h5,7,12-14H,3-4,6,8-11H2,1-2H3/b7-5-/t12-/m0/s1
InChIKeyPQUTWPBOWOXUJD-HWPRWLFBSA-N
XLogP2.83
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,1S)-1-(butylamino)oct-5-en-1-ol?
The IUPAC name of (Z,1S)-1-(butylamino)oct-5-en-1-ol (CID 89354551) is (Z,1S)-1-(butylamino)oct-5-en-1-ol.
What is the SMILES notation for (Z,1S)-1-(butylamino)oct-5-en-1-ol?
The canonical SMILES for (Z,1S)-1-(butylamino)oct-5-en-1-ol is CC/C=C\CCC[C@H](O)NCCCC.
What is the InChIKey of (Z,1S)-1-(butylamino)oct-5-en-1-ol?
The InChIKey is PQUTWPBOWOXUJD-HWPRWLFBSA-N. The full InChI is InChI=1S/C12H25NO/c1-3-5-7-8-9-10-12(14)13-11-6-4-2/h5,7,12-14H,3-4,6,8-11H2,1-2H3/b7-5-/t12-/m0/s1.
What are the key properties of (Z,1S)-1-(butylamino)oct-5-en-1-ol?
(Z,1S)-1-(butylamino)oct-5-en-1-ol has a molecular weight of 199.34 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1S)-1-(butylamino)oct-5-en-1-ol is sourced from PubChem (CID 89354551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).