(2S)-1-methoxy-3,5-dimethylnona-3,4,8-trien-2-ol

C12H20O2 — CID 102376969

IUPAC(2S)-1-methoxy-3,5-dimethylnona-3,4,8-trien-2-ol
SMILESC=CCCC(C)=C=C(C)[C@H](O)COC
InChIInChI=1S/C12H20O2/c1-5-6-7-10(2)8-11(3)12(13)9-14-4/h5,12-13H,1,6-7,9H2,2-4H3/t8?,12-/m1/s1
InChIKeyGTEAFXZKJXHEDT-LESKNEHBSA-N
MW196.29 g/mol
LogP2.45
Rot. Bonds6

About (2S)-1-methoxy-3,5-dimethylnona-3,4,8-trien-2-ol

(2S)-1-methoxy-3,5-dimethylnona-3,4,8-trien-2-ol (PubChem CID 102376969) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (2S)-1-methoxy-3,5-dimethylnona-3,4,8-trien-2-ol.

Molecular Properties

Compound Name(2S)-1-methoxy-3,5-dimethylnona-3,4,8-trien-2-ol
PubChem CID102376969
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(2S)-1-methoxy-3,5-dimethylnona-3,4,8-trien-2-ol
SMILESC=CCCC(C)=C=C(C)[C@H](O)COC
InChIInChI=1S/C12H20O2/c1-5-6-7-10(2)8-11(3)12(13)9-14-4/h5,12-13H,1,6-7,9H2,2-4H3/t8?,12-/m1/s1
InChIKeyGTEAFXZKJXHEDT-LESKNEHBSA-N
XLogP2.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dimethyl-1,5-hexadiene-3,4-diol
CID 263169
(3R,4R)-4-methoxy-2-methylhex-5-en-3-ol
CID 12755469
(3R)-3-[(3R)-2-methylpent-1-en-3-yl]oxyhex-5-en-2-ol
CID 134886585
4-Propan-2-yloxyhex-5-en-3-ol
CID 134978903
4-Ethylnona-1,4,5-trien-3-ol
CID 134981827
(4R)-4-[(2R)-3,3-dimethylhex-5-en-2-yl]oxyhex-1-en-3-ol
CID 135038994
3-Methoxynona-1,2,8-trien-4-ol
CID 145994576
5,7-Dimethylocta-1,5,6-trien-3-ol
CID 162419505
1-tert-Butoxy-3-methyl-3-buten-2-ol
CID 107132
1,5-Heptadiene-3,4-diol, 2-methyl-
CID 5366259
(3R,4R)-4-methyl-4-prop-2-enoxyhepta-1,6-dien-3-ol
CID 10797518
2-Methylhepta-1,6-diene-3,4-diol
CID 85393178

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methoxy-3,5-dimethylnona-3,4,8-trien-2-ol?
The IUPAC name of (2S)-1-methoxy-3,5-dimethylnona-3,4,8-trien-2-ol (CID 102376969) is (2S)-1-methoxy-3,5-dimethylnona-3,4,8-trien-2-ol.
What is the SMILES notation for (2S)-1-methoxy-3,5-dimethylnona-3,4,8-trien-2-ol?
The canonical SMILES for (2S)-1-methoxy-3,5-dimethylnona-3,4,8-trien-2-ol is C=CCCC(C)=C=C(C)[C@H](O)COC.
What is the InChIKey of (2S)-1-methoxy-3,5-dimethylnona-3,4,8-trien-2-ol?
The InChIKey is GTEAFXZKJXHEDT-LESKNEHBSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-6-7-10(2)8-11(3)12(13)9-14-4/h5,12-13H,1,6-7,9H2,2-4H3/t8?,12-/m1/s1.
What are the key properties of (2S)-1-methoxy-3,5-dimethylnona-3,4,8-trien-2-ol?
(2S)-1-methoxy-3,5-dimethylnona-3,4,8-trien-2-ol has a molecular weight of 196.29 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methoxy-3,5-dimethylnona-3,4,8-trien-2-ol is sourced from PubChem (CID 102376969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).