[[(2R,4Z,5Z,8Z,10Z)-4-ethylidene-7-methyldodeca-5,8,10-trien-2-yl]amino]methanol

C16H27NO — CID 171843553

IUPAC[[(2R,4Z,5Z,8Z,10Z)-4-ethylidene-7-methyldodeca-5,8,10-trien-2-yl]amino]methanol
SMILESC/C=C\C=C/C(C)/C=C\C(=C/C)C[C@@H](C)NCO
InChIInChI=1S/C16H27NO/c1-5-7-8-9-14(3)10-11-16(6-2)12-15(4)17-13-18/h5-11,14-15,17-18H,12-13H2,1-4H3/b7-5-,9-8-,11-10-,16-6+/t14?,15-/m1/s1
InChIKeyVUETVGJBROBPJC-KDKCTNPBSA-N
MW249.40 g/mol
LogP3.58
Rot. Bonds8

About [[(2R,4Z,5Z,8Z,10Z)-4-ethylidene-7-methyldodeca-5,8,10-trien-2-yl]amino]methanol

[[(2R,4Z,5Z,8Z,10Z)-4-ethylidene-7-methyldodeca-5,8,10-trien-2-yl]amino]methanol (PubChem CID 171843553) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is [[(2R,4Z,5Z,8Z,10Z)-4-ethylidene-7-methyldodeca-5,8,10-trien-2-yl]amino]methanol.

Molecular Properties

Compound Name[[(2R,4Z,5Z,8Z,10Z)-4-ethylidene-7-methyldodeca-5,8,10-trien-2-yl]amino]methanol
PubChem CID171843553
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name[[(2R,4Z,5Z,8Z,10Z)-4-ethylidene-7-methyldodeca-5,8,10-trien-2-yl]amino]methanol
SMILESC/C=C\C=C/C(C)/C=C\C(=C/C)C[C@@H](C)NCO
InChIInChI=1S/C16H27NO/c1-5-7-8-9-14(3)10-11-16(6-2)12-15(4)17-13-18/h5-11,14-15,17-18H,12-13H2,1-4H3/b7-5-,9-8-,11-10-,16-6+/t14?,15-/m1/s1
InChIKeyVUETVGJBROBPJC-KDKCTNPBSA-N
XLogP3.58
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2R,4Z,5Z,8Z,10Z)-4-ethylidene-7-methyldodeca-5,8,10-trien-2-yl]amino]methanol?
The IUPAC name of [[(2R,4Z,5Z,8Z,10Z)-4-ethylidene-7-methyldodeca-5,8,10-trien-2-yl]amino]methanol (CID 171843553) is [[(2R,4Z,5Z,8Z,10Z)-4-ethylidene-7-methyldodeca-5,8,10-trien-2-yl]amino]methanol.
What is the SMILES notation for [[(2R,4Z,5Z,8Z,10Z)-4-ethylidene-7-methyldodeca-5,8,10-trien-2-yl]amino]methanol?
The canonical SMILES for [[(2R,4Z,5Z,8Z,10Z)-4-ethylidene-7-methyldodeca-5,8,10-trien-2-yl]amino]methanol is C/C=C\C=C/C(C)/C=C\C(=C/C)C[C@@H](C)NCO.
What is the InChIKey of [[(2R,4Z,5Z,8Z,10Z)-4-ethylidene-7-methyldodeca-5,8,10-trien-2-yl]amino]methanol?
The InChIKey is VUETVGJBROBPJC-KDKCTNPBSA-N. The full InChI is InChI=1S/C16H27NO/c1-5-7-8-9-14(3)10-11-16(6-2)12-15(4)17-13-18/h5-11,14-15,17-18H,12-13H2,1-4H3/b7-5-,9-8-,11-10-,16-6+/t14?,15-/m1/s1.
What are the key properties of [[(2R,4Z,5Z,8Z,10Z)-4-ethylidene-7-methyldodeca-5,8,10-trien-2-yl]amino]methanol?
[[(2R,4Z,5Z,8Z,10Z)-4-ethylidene-7-methyldodeca-5,8,10-trien-2-yl]amino]methanol has a molecular weight of 249.40 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,4Z,5Z,8Z,10Z)-4-ethylidene-7-methyldodeca-5,8,10-trien-2-yl]amino]methanol is sourced from PubChem (CID 171843553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).