2-amino-2-[(Z)-2-(4-octylphenyl)ethenyl]propane-1,3-diol

C19H31NO2 — CID 56948666

IUPAC2-amino-2-[(Z)-2-(4-octylphenyl)ethenyl]propane-1,3-diol
SMILESCCCCCCCCc1ccc(/C=C\C(N)(CO)CO)cc1
InChIInChI=1S/C19H31NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-14,21-22H,2-8,15-16,20H2,1H3/b14-13-
InChIKeyIRICXIZDBSGRCA-YPKPFQOOSA-N
MW305.46 g/mol
LogP3.28
Rot. Bonds11

About 2-amino-2-[(Z)-2-(4-octylphenyl)ethenyl]propane-1,3-diol

2-amino-2-[(Z)-2-(4-octylphenyl)ethenyl]propane-1,3-diol (PubChem CID 56948666) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is 2-amino-2-[(Z)-2-(4-octylphenyl)ethenyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[(Z)-2-(4-octylphenyl)ethenyl]propane-1,3-diol
PubChem CID56948666
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name2-amino-2-[(Z)-2-(4-octylphenyl)ethenyl]propane-1,3-diol
SMILESCCCCCCCCc1ccc(/C=C\C(N)(CO)CO)cc1
InChIInChI=1S/C19H31NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-14,21-22H,2-8,15-16,20H2,1H3/b14-13-
InChIKeyIRICXIZDBSGRCA-YPKPFQOOSA-N
XLogP3.28
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hexylphenyl)prop-2-en-1-ol
CID 169454033
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
1-ethenyl-4-nonylbenzene;1-ethenyl-4-octylbenzene
CID 22646096
1-ethenyl-4-hexylbenzene
CID 21225742
2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol
CID 22618767
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride
CID 45264761
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
1-decyl-4-hept-1-enylbenzene
CID 173045869
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(Z)-2-(4-octylphenyl)ethenyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[(Z)-2-(4-octylphenyl)ethenyl]propane-1,3-diol (CID 56948666) is 2-amino-2-[(Z)-2-(4-octylphenyl)ethenyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[(Z)-2-(4-octylphenyl)ethenyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[(Z)-2-(4-octylphenyl)ethenyl]propane-1,3-diol is CCCCCCCCc1ccc(/C=C\C(N)(CO)CO)cc1.
What is the InChIKey of 2-amino-2-[(Z)-2-(4-octylphenyl)ethenyl]propane-1,3-diol?
The InChIKey is IRICXIZDBSGRCA-YPKPFQOOSA-N. The full InChI is InChI=1S/C19H31NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-14,21-22H,2-8,15-16,20H2,1H3/b14-13-.
What are the key properties of 2-amino-2-[(Z)-2-(4-octylphenyl)ethenyl]propane-1,3-diol?
2-amino-2-[(Z)-2-(4-octylphenyl)ethenyl]propane-1,3-diol has a molecular weight of 305.46 g/mol, XLogP of 3.28, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(Z)-2-(4-octylphenyl)ethenyl]propane-1,3-diol is sourced from PubChem (CID 56948666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).