2-(9-amino-10-methyl-2,3,6-trimethylideneundec-10-enyl)propane-1,3-diol

C18H31NO2 — CID 137457045

IUPAC2-(9-amino-10-methyl-2,3,6-trimethylideneundec-10-enyl)propane-1,3-diol
SMILESC=C(CCC(=C)C(=C)CC(CO)CO)CCC(N)C(=C)C
InChIInChI=1S/C18H31NO2/c1-13(2)18(19)9-7-14(3)6-8-15(4)16(5)10-17(11-20)12-21/h17-18,20-21H,1,3-12,19H2,2H3
InChIKeyWKPUVWRTQDTNAO-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.11
Rot. Bonds12

About 2-(9-amino-10-methyl-2,3,6-trimethylideneundec-10-enyl)propane-1,3-diol

2-(9-amino-10-methyl-2,3,6-trimethylideneundec-10-enyl)propane-1,3-diol (PubChem CID 137457045) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 2-(9-amino-10-methyl-2,3,6-trimethylideneundec-10-enyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(9-amino-10-methyl-2,3,6-trimethylideneundec-10-enyl)propane-1,3-diol
PubChem CID137457045
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name2-(9-amino-10-methyl-2,3,6-trimethylideneundec-10-enyl)propane-1,3-diol
SMILESC=C(CCC(=C)C(=C)CC(CO)CO)CCC(N)C(=C)C
InChIInChI=1S/C18H31NO2/c1-13(2)18(19)9-7-14(3)6-8-15(4)16(5)10-17(11-20)12-21/h17-18,20-21H,1,3-12,19H2,2H3
InChIKeyWKPUVWRTQDTNAO-UHFFFAOYSA-N
XLogP3.11
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(9-amino-10-methyl-2,3,6-trimethylideneundec-10-enyl)propane-1,3-diol?
The IUPAC name of 2-(9-amino-10-methyl-2,3,6-trimethylideneundec-10-enyl)propane-1,3-diol (CID 137457045) is 2-(9-amino-10-methyl-2,3,6-trimethylideneundec-10-enyl)propane-1,3-diol.
What is the SMILES notation for 2-(9-amino-10-methyl-2,3,6-trimethylideneundec-10-enyl)propane-1,3-diol?
The canonical SMILES for 2-(9-amino-10-methyl-2,3,6-trimethylideneundec-10-enyl)propane-1,3-diol is C=C(CCC(=C)C(=C)CC(CO)CO)CCC(N)C(=C)C.
What is the InChIKey of 2-(9-amino-10-methyl-2,3,6-trimethylideneundec-10-enyl)propane-1,3-diol?
The InChIKey is WKPUVWRTQDTNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-13(2)18(19)9-7-14(3)6-8-15(4)16(5)10-17(11-20)12-21/h17-18,20-21H,1,3-12,19H2,2H3.
What are the key properties of 2-(9-amino-10-methyl-2,3,6-trimethylideneundec-10-enyl)propane-1,3-diol?
2-(9-amino-10-methyl-2,3,6-trimethylideneundec-10-enyl)propane-1,3-diol has a molecular weight of 293.45 g/mol, XLogP of 3.11, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-amino-10-methyl-2,3,6-trimethylideneundec-10-enyl)propane-1,3-diol is sourced from PubChem (CID 137457045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).