1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,3,5-trihydroxycyclohexa-2,4-dien-1-yl]-2-methylpropan-1-one

C20H30O5 — CID 154926385

IUPAC1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,3,5-trihydroxycyclohexa-2,4-dien-1-yl]-2-methylpropan-1-one
SMILESCC(C)=CCC/C(C)=C/COC1=C(O)CC(O)(C(=O)C(C)C)C=C1O
InChIInChI=1S/C20H30O5/c1-13(2)7-6-8-15(5)9-10-25-18-16(21)11-20(24,12-17(18)22)19(23)14(3)4/h7,9,11,14,21-22,24H,6,8,10,12H2,1-5H3/b15-9+
InChIKeyDPVZCYUPMKIUSK-OQLLNIDSSA-N
MW350.46 g/mol
LogP4.27
Rot. Bonds8

About 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,3,5-trihydroxycyclohexa-2,4-dien-1-yl]-2-methylpropan-1-one

1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,3,5-trihydroxycyclohexa-2,4-dien-1-yl]-2-methylpropan-1-one (PubChem CID 154926385) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,3,5-trihydroxycyclohexa-2,4-dien-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,3,5-trihydroxycyclohexa-2,4-dien-1-yl]-2-methylpropan-1-one
PubChem CID154926385
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,3,5-trihydroxycyclohexa-2,4-dien-1-yl]-2-methylpropan-1-one
SMILESCC(C)=CCC/C(C)=C/COC1=C(O)CC(O)(C(=O)C(C)C)C=C1O
InChIInChI=1S/C20H30O5/c1-13(2)7-6-8-15(5)9-10-25-18-16(21)11-20(24,12-17(18)22)19(23)14(3)4/h7,9,11,14,21-22,24H,6,8,10,12H2,1-5H3/b15-9+
InChIKeyDPVZCYUPMKIUSK-OQLLNIDSSA-N
XLogP4.27
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,3,5-trihydroxycyclohexa-2,4-dien-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,3,5-trihydroxycyclohexa-2,4-dien-1-yl]-2-methylpropan-1-one (CID 154926385) is 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,3,5-trihydroxycyclohexa-2,4-dien-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,3,5-trihydroxycyclohexa-2,4-dien-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,3,5-trihydroxycyclohexa-2,4-dien-1-yl]-2-methylpropan-1-one is CC(C)=CCC/C(C)=C/COC1=C(O)CC(O)(C(=O)C(C)C)C=C1O.
What is the InChIKey of 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,3,5-trihydroxycyclohexa-2,4-dien-1-yl]-2-methylpropan-1-one?
The InChIKey is DPVZCYUPMKIUSK-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H30O5/c1-13(2)7-6-8-15(5)9-10-25-18-16(21)11-20(24,12-17(18)22)19(23)14(3)4/h7,9,11,14,21-22,24H,6,8,10,12H2,1-5H3/b15-9+.
What are the key properties of 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,3,5-trihydroxycyclohexa-2,4-dien-1-yl]-2-methylpropan-1-one?
1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,3,5-trihydroxycyclohexa-2,4-dien-1-yl]-2-methylpropan-1-one has a molecular weight of 350.46 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,3,5-trihydroxycyclohexa-2,4-dien-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 154926385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).