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

C17H27NO2 — CID 19928721

IUPAC3,7-dimethyl-1-(N-methylanilino)oct-6-ene-2,3-diol
SMILESCC(C)=CCCC(C)(O)C(O)CN(C)c1ccccc1
InChIInChI=1S/C17H27NO2/c1-14(2)9-8-12-17(3,20)16(19)13-18(4)15-10-6-5-7-11-15/h5-7,9-11,16,19-20H,8,12-13H2,1-4H3
InChIKeyOHNYKJYOJIQPHJ-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.98
Rot. Bonds7

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

3,7-dimethyl-1-(N-methylanilino)oct-6-ene-2,3-diol (PubChem CID 19928721) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3,7-dimethyl-1-(N-methylanilino)oct-6-ene-2,3-diol.

Molecular Properties

Compound Name3,7-dimethyl-1-(N-methylanilino)oct-6-ene-2,3-diol
PubChem CID19928721
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3,7-dimethyl-1-(N-methylanilino)oct-6-ene-2,3-diol
SMILESCC(C)=CCCC(C)(O)C(O)CN(C)c1ccccc1
InChIInChI=1S/C17H27NO2/c1-14(2)9-8-12-17(3,20)16(19)13-18(4)15-10-6-5-7-11-15/h5-7,9-11,16,19-20H,8,12-13H2,1-4H3
InChIKeyOHNYKJYOJIQPHJ-UHFFFAOYSA-N
XLogP2.98
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-1-(2-methylanilino)oct-6-ene-2,3-diol
CID 67866608
(2R,3R)-3,7-dimethyloct-6-ene-1,2,3-triol
CID 10976249
(2R)-1-(N-methylanilino)propan-2-ol
CID 39236034
(2S,3R)-2-(benzylamino)-3,7-dimethyloct-6-ene-1,3-diol;hydrochloride
CID 24858586
(6E,10S,11S,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaene-10,11-diol
CID 10456150
(1R,2S)-2-ethenyl-2,6-dimethyl-1-phenylhept-5-en-1-ol
CID 12809100
(1E)-3,7-dimethyl-1-phenylocta-1,6-dien-3-ol
CID 102331982
1,2-bis(ethenyl)benzene;3,7-dimethylocta-1,6-dien-3-ol
CID 160961058
3-[(2S,3R)-2,3-dihydroxy-3,7-dimethyloct-6-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid
CID 26183455
(2S)-6-methyl-2-(4-methylphenyl)hept-5-en-2-ol
CID 46845040
3-methyl-4-(N-methylanilino)butan-2-one
CID 174632669
(2S)-1-N-methyl-1-N-phenylpropane-1,2-diamine
CID 22689433

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(N-methylanilino)oct-6-ene-2,3-diol?
The IUPAC name of 3,7-dimethyl-1-(N-methylanilino)oct-6-ene-2,3-diol (CID 19928721) is 3,7-dimethyl-1-(N-methylanilino)oct-6-ene-2,3-diol.
What is the SMILES notation for 3,7-dimethyl-1-(N-methylanilino)oct-6-ene-2,3-diol?
The canonical SMILES for 3,7-dimethyl-1-(N-methylanilino)oct-6-ene-2,3-diol is CC(C)=CCCC(C)(O)C(O)CN(C)c1ccccc1.
What is the InChIKey of 3,7-dimethyl-1-(N-methylanilino)oct-6-ene-2,3-diol?
The InChIKey is OHNYKJYOJIQPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-14(2)9-8-12-17(3,20)16(19)13-18(4)15-10-6-5-7-11-15/h5-7,9-11,16,19-20H,8,12-13H2,1-4H3.
What are the key properties of 3,7-dimethyl-1-(N-methylanilino)oct-6-ene-2,3-diol?
3,7-dimethyl-1-(N-methylanilino)oct-6-ene-2,3-diol has a molecular weight of 277.41 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(N-methylanilino)oct-6-ene-2,3-diol is sourced from PubChem (CID 19928721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).