3-[[(3E,5Z)-3-methylocta-3,5-dien-2-yl]amino]propane-1,2-diol

C12H23NO2 — CID 138703254

IUPAC3-[[(3E,5Z)-3-methylocta-3,5-dien-2-yl]amino]propane-1,2-diol
SMILESCC/C=C\C=C(/C)C(C)NCC(O)CO
InChIInChI=1S/C12H23NO2/c1-4-5-6-7-10(2)11(3)13-8-12(15)9-14/h5-7,11-15H,4,8-9H2,1-3H3/b6-5-,10-7+
InChIKeyBIBVCZZQBSIYMF-ZZWPSLBBSA-N
MW213.32 g/mol
LogP1.23
Rot. Bonds7

About 3-[[(3E,5Z)-3-methylocta-3,5-dien-2-yl]amino]propane-1,2-diol

3-[[(3E,5Z)-3-methylocta-3,5-dien-2-yl]amino]propane-1,2-diol (PubChem CID 138703254) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-[[(3E,5Z)-3-methylocta-3,5-dien-2-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[(3E,5Z)-3-methylocta-3,5-dien-2-yl]amino]propane-1,2-diol
PubChem CID138703254
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3-[[(3E,5Z)-3-methylocta-3,5-dien-2-yl]amino]propane-1,2-diol
SMILESCC/C=C\C=C(/C)C(C)NCC(O)CO
InChIInChI=1S/C12H23NO2/c1-4-5-6-7-10(2)11(3)13-8-12(15)9-14/h5-7,11-15H,4,8-9H2,1-3H3/b6-5-,10-7+
InChIKeyBIBVCZZQBSIYMF-ZZWPSLBBSA-N
XLogP1.23
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3E,5Z)-3-methylocta-3,5-dien-2-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[(3E,5Z)-3-methylocta-3,5-dien-2-yl]amino]propane-1,2-diol (CID 138703254) is 3-[[(3E,5Z)-3-methylocta-3,5-dien-2-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[(3E,5Z)-3-methylocta-3,5-dien-2-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[(3E,5Z)-3-methylocta-3,5-dien-2-yl]amino]propane-1,2-diol is CC/C=C\C=C(/C)C(C)NCC(O)CO.
What is the InChIKey of 3-[[(3E,5Z)-3-methylocta-3,5-dien-2-yl]amino]propane-1,2-diol?
The InChIKey is BIBVCZZQBSIYMF-ZZWPSLBBSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-5-6-7-10(2)11(3)13-8-12(15)9-14/h5-7,11-15H,4,8-9H2,1-3H3/b6-5-,10-7+.
What are the key properties of 3-[[(3E,5Z)-3-methylocta-3,5-dien-2-yl]amino]propane-1,2-diol?
3-[[(3E,5Z)-3-methylocta-3,5-dien-2-yl]amino]propane-1,2-diol has a molecular weight of 213.32 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3E,5Z)-3-methylocta-3,5-dien-2-yl]amino]propane-1,2-diol is sourced from PubChem (CID 138703254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).