3,7-dimethyl-1-(2-methylanilino)oct-6-ene-2,3-diol

C17H27NO2 — CID 67866608

IUPAC3,7-dimethyl-1-(2-methylanilino)oct-6-ene-2,3-diol
SMILESCC(C)=CCCC(C)(O)C(O)CNc1ccccc1C
InChIInChI=1S/C17H27NO2/c1-13(2)8-7-11-17(4,20)16(19)12-18-15-10-6-5-9-14(15)3/h5-6,8-10,16,18-20H,7,11-12H2,1-4H3
InChIKeyPXHYCOKPAHSNDA-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.27
Rot. Bonds7

About 3,7-dimethyl-1-(2-methylanilino)oct-6-ene-2,3-diol

3,7-dimethyl-1-(2-methylanilino)oct-6-ene-2,3-diol (PubChem CID 67866608) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3,7-dimethyl-1-(2-methylanilino)oct-6-ene-2,3-diol.

Molecular Properties

Compound Name3,7-dimethyl-1-(2-methylanilino)oct-6-ene-2,3-diol
PubChem CID67866608
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3,7-dimethyl-1-(2-methylanilino)oct-6-ene-2,3-diol
SMILESCC(C)=CCCC(C)(O)C(O)CNc1ccccc1C
InChIInChI=1S/C17H27NO2/c1-13(2)8-7-11-17(4,20)16(19)12-18-15-10-6-5-9-14(15)3/h5-6,8-10,16,18-20H,7,11-12H2,1-4H3
InChIKeyPXHYCOKPAHSNDA-UHFFFAOYSA-N
XLogP3.27
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(2-methylanilino)oct-6-ene-2,3-diol?
The IUPAC name of 3,7-dimethyl-1-(2-methylanilino)oct-6-ene-2,3-diol (CID 67866608) is 3,7-dimethyl-1-(2-methylanilino)oct-6-ene-2,3-diol.
What is the SMILES notation for 3,7-dimethyl-1-(2-methylanilino)oct-6-ene-2,3-diol?
The canonical SMILES for 3,7-dimethyl-1-(2-methylanilino)oct-6-ene-2,3-diol is CC(C)=CCCC(C)(O)C(O)CNc1ccccc1C.
What is the InChIKey of 3,7-dimethyl-1-(2-methylanilino)oct-6-ene-2,3-diol?
The InChIKey is PXHYCOKPAHSNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-13(2)8-7-11-17(4,20)16(19)12-18-15-10-6-5-9-14(15)3/h5-6,8-10,16,18-20H,7,11-12H2,1-4H3.
What are the key properties of 3,7-dimethyl-1-(2-methylanilino)oct-6-ene-2,3-diol?
3,7-dimethyl-1-(2-methylanilino)oct-6-ene-2,3-diol has a molecular weight of 277.41 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(2-methylanilino)oct-6-ene-2,3-diol is sourced from PubChem (CID 67866608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).