1-[(3E,5E)-1-amino-6-methoxy-3-methylocta-3,5,7-trien-2-yl]cyclohexan-1-ol

C16H27NO2 — CID 143526357

IUPAC1-[(3E,5E)-1-amino-6-methoxy-3-methylocta-3,5,7-trien-2-yl]cyclohexan-1-ol
SMILESC=C/C(=C\C=C(/C)C(CN)C1(O)CCCCC1)OC
InChIInChI=1S/C16H27NO2/c1-4-14(19-3)9-8-13(2)15(12-17)16(18)10-6-5-7-11-16/h4,8-9,15,18H,1,5-7,10-12,17H2,2-3H3/b13-8+,14-9+
InChIKeyVHLQOKXJHASSBL-UQNWOCKMSA-N
MW265.40 g/mol
LogP2.92
Rot. Bonds6

About 1-[(3E,5E)-1-amino-6-methoxy-3-methylocta-3,5,7-trien-2-yl]cyclohexan-1-ol

1-[(3E,5E)-1-amino-6-methoxy-3-methylocta-3,5,7-trien-2-yl]cyclohexan-1-ol (PubChem CID 143526357) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 1-[(3E,5E)-1-amino-6-methoxy-3-methylocta-3,5,7-trien-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(3E,5E)-1-amino-6-methoxy-3-methylocta-3,5,7-trien-2-yl]cyclohexan-1-ol
PubChem CID143526357
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name1-[(3E,5E)-1-amino-6-methoxy-3-methylocta-3,5,7-trien-2-yl]cyclohexan-1-ol
SMILESC=C/C(=C\C=C(/C)C(CN)C1(O)CCCCC1)OC
InChIInChI=1S/C16H27NO2/c1-4-14(19-3)9-8-13(2)15(12-17)16(18)10-6-5-7-11-16/h4,8-9,15,18H,1,5-7,10-12,17H2,2-3H3/b13-8+,14-9+
InChIKeyVHLQOKXJHASSBL-UQNWOCKMSA-N
XLogP2.92
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E)-1-amino-6-methoxy-3-methylocta-3,5,7-trien-2-yl]cyclohexan-1-ol?
The IUPAC name of 1-[(3E,5E)-1-amino-6-methoxy-3-methylocta-3,5,7-trien-2-yl]cyclohexan-1-ol (CID 143526357) is 1-[(3E,5E)-1-amino-6-methoxy-3-methylocta-3,5,7-trien-2-yl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(3E,5E)-1-amino-6-methoxy-3-methylocta-3,5,7-trien-2-yl]cyclohexan-1-ol?
The canonical SMILES for 1-[(3E,5E)-1-amino-6-methoxy-3-methylocta-3,5,7-trien-2-yl]cyclohexan-1-ol is C=C/C(=C\C=C(/C)C(CN)C1(O)CCCCC1)OC.
What is the InChIKey of 1-[(3E,5E)-1-amino-6-methoxy-3-methylocta-3,5,7-trien-2-yl]cyclohexan-1-ol?
The InChIKey is VHLQOKXJHASSBL-UQNWOCKMSA-N. The full InChI is InChI=1S/C16H27NO2/c1-4-14(19-3)9-8-13(2)15(12-17)16(18)10-6-5-7-11-16/h4,8-9,15,18H,1,5-7,10-12,17H2,2-3H3/b13-8+,14-9+.
What are the key properties of 1-[(3E,5E)-1-amino-6-methoxy-3-methylocta-3,5,7-trien-2-yl]cyclohexan-1-ol?
1-[(3E,5E)-1-amino-6-methoxy-3-methylocta-3,5,7-trien-2-yl]cyclohexan-1-ol has a molecular weight of 265.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E)-1-amino-6-methoxy-3-methylocta-3,5,7-trien-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 143526357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).