trans-(1R,2R)-2-[(3E,5Z,7Z)-3-methylnona-3,5,7-trienoxy]cyclohexan-1-amine

C16H27NO — CID 126658667

IUPACtrans-(1R,2R)-2-[(3E,5Z,7Z)-3-methylnona-3,5,7-trienoxy]cyclohexan-1-amine
SMILESC/C=C\C=C/C=C(\C)CCO[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C16H27NO/c1-3-4-5-6-9-14(2)12-13-18-16-11-8-7-10-15(16)17/h3-6,9,15-16H,7-8,10-13,17H2,1-2H3/b4-3-,6-5-,14-9+/t15-,16-/m1/s1
InChIKeyCZUWWXYPBHIJLE-FUBFOEBASA-N
MW249.40 g/mol
LogP3.74
Rot. Bonds6

About trans-(1R,2R)-2-[(3E,5Z,7Z)-3-methylnona-3,5,7-trienoxy]cyclohexan-1-amine

trans-(1R,2R)-2-[(3E,5Z,7Z)-3-methylnona-3,5,7-trienoxy]cyclohexan-1-amine (PubChem CID 126658667) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(3E,5Z,7Z)-3-methylnona-3,5,7-trienoxy]cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(3E,5Z,7Z)-3-methylnona-3,5,7-trienoxy]cyclohexan-1-amine
PubChem CID126658667
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Nametrans-(1R,2R)-2-[(3E,5Z,7Z)-3-methylnona-3,5,7-trienoxy]cyclohexan-1-amine
SMILESC/C=C\C=C/C=C(\C)CCO[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C16H27NO/c1-3-4-5-6-9-14(2)12-13-18-16-11-8-7-10-15(16)17/h3-6,9,15-16H,7-8,10-13,17H2,1-2H3/b4-3-,6-5-,14-9+/t15-,16-/m1/s1
InChIKeyCZUWWXYPBHIJLE-FUBFOEBASA-N
XLogP3.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(3E,5Z,7Z)-3-methylnona-3,5,7-trienoxy]cyclohexan-1-amine?
The IUPAC name of trans-(1R,2R)-2-[(3E,5Z,7Z)-3-methylnona-3,5,7-trienoxy]cyclohexan-1-amine (CID 126658667) is trans-(1R,2R)-2-[(3E,5Z,7Z)-3-methylnona-3,5,7-trienoxy]cyclohexan-1-amine.
What is the SMILES notation for trans-(1R,2R)-2-[(3E,5Z,7Z)-3-methylnona-3,5,7-trienoxy]cyclohexan-1-amine?
The canonical SMILES for trans-(1R,2R)-2-[(3E,5Z,7Z)-3-methylnona-3,5,7-trienoxy]cyclohexan-1-amine is C/C=C\C=C/C=C(\C)CCO[C@@H]1CCCC[C@H]1N.
What is the InChIKey of trans-(1R,2R)-2-[(3E,5Z,7Z)-3-methylnona-3,5,7-trienoxy]cyclohexan-1-amine?
The InChIKey is CZUWWXYPBHIJLE-FUBFOEBASA-N. The full InChI is InChI=1S/C16H27NO/c1-3-4-5-6-9-14(2)12-13-18-16-11-8-7-10-15(16)17/h3-6,9,15-16H,7-8,10-13,17H2,1-2H3/b4-3-,6-5-,14-9+/t15-,16-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(3E,5Z,7Z)-3-methylnona-3,5,7-trienoxy]cyclohexan-1-amine?
trans-(1R,2R)-2-[(3E,5Z,7Z)-3-methylnona-3,5,7-trienoxy]cyclohexan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(3E,5Z,7Z)-3-methylnona-3,5,7-trienoxy]cyclohexan-1-amine is sourced from PubChem (CID 126658667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).