(E)-1-(1,3-benzodioxol-5-yl)-1,2,3,5,5,5-hexadeuterio-4-methyl-4-(trideuteriomethyl)pent-1-en-3-ol

C14H18O3 — CID 58478941

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-1,2,3,5,5,5-hexadeuterio-4-methyl-4-(trideuteriomethyl)pent-1-en-3-ol
SMILES[2H]/C(=C(/[2H])C([2H])(O)C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])c1ccc2c(c1)OCO2
InChIInChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+/i1D3,2D3,5D,7D,13D
InChIKeyIBLNKMRFIPWSOY-WKLQHWNKSA-N
MW243.35 g/mol
LogP2.84
Rot. Bonds2

About (E)-1-(1,3-benzodioxol-5-yl)-1,2,3,5,5,5-hexadeuterio-4-methyl-4-(trideuteriomethyl)pent-1-en-3-ol

(E)-1-(1,3-benzodioxol-5-yl)-1,2,3,5,5,5-hexadeuterio-4-methyl-4-(trideuteriomethyl)pent-1-en-3-ol (PubChem CID 58478941) has the molecular formula C14H18O3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-1,2,3,5,5,5-hexadeuterio-4-methyl-4-(trideuteriomethyl)pent-1-en-3-ol.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-1,2,3,5,5,5-hexadeuterio-4-methyl-4-(trideuteriomethyl)pent-1-en-3-ol
PubChem CID58478941
Molecular FormulaC14H18O3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-1,2,3,5,5,5-hexadeuterio-4-methyl-4-(trideuteriomethyl)pent-1-en-3-ol
SMILES[2H]/C(=C(/[2H])C([2H])(O)C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])c1ccc2c(c1)OCO2
InChIInChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+/i1D3,2D3,5D,7D,13D
InChIKeyIBLNKMRFIPWSOY-WKLQHWNKSA-N
XLogP2.84
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-1,2,5,5,5-pentadeuterio-1-(2,2-dideuterio-1,3-benzodioxol-5-yl)-4,4-bis(trideuteriomethyl)pent-1-en-3-ol
CID 50903036
(E)-1,2,3,5,5,5-hexadeuterio-1-(4,6,7-trideuterio-1,3-benzodioxol-5-yl)-4,4-bis(trideuteriomethyl)pent-1-en-3-ol
CID 50902748
(3S)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol
CID 76963433
(E,3R)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol
CID 38988294
1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol
CID 3045182
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
(E)-1,5,5,5-tetradeuterio-1-(4,6,7-trideuterio-1,3-benzodioxol-5-yl)-4,4-bis(trideuteriomethyl)pent-1-en-3-ol
CID 50902834
(E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol
CID 145453443
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
CID 12779709
(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
CID 130434088

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-1,2,3,5,5,5-hexadeuterio-4-methyl-4-(trideuteriomethyl)pent-1-en-3-ol?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-1,2,3,5,5,5-hexadeuterio-4-methyl-4-(trideuteriomethyl)pent-1-en-3-ol (CID 58478941) is (E)-1-(1,3-benzodioxol-5-yl)-1,2,3,5,5,5-hexadeuterio-4-methyl-4-(trideuteriomethyl)pent-1-en-3-ol.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-1,2,3,5,5,5-hexadeuterio-4-methyl-4-(trideuteriomethyl)pent-1-en-3-ol?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-1,2,3,5,5,5-hexadeuterio-4-methyl-4-(trideuteriomethyl)pent-1-en-3-ol is [2H]/C(=C(/[2H])C([2H])(O)C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H])c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-1,2,3,5,5,5-hexadeuterio-4-methyl-4-(trideuteriomethyl)pent-1-en-3-ol?
The InChIKey is IBLNKMRFIPWSOY-WKLQHWNKSA-N. The full InChI is InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+/i1D3,2D3,5D,7D,13D.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-1,2,3,5,5,5-hexadeuterio-4-methyl-4-(trideuteriomethyl)pent-1-en-3-ol?
(E)-1-(1,3-benzodioxol-5-yl)-1,2,3,5,5,5-hexadeuterio-4-methyl-4-(trideuteriomethyl)pent-1-en-3-ol has a molecular weight of 243.35 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-1,2,3,5,5,5-hexadeuterio-4-methyl-4-(trideuteriomethyl)pent-1-en-3-ol is sourced from PubChem (CID 58478941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).