1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol

C13H16O3 — CID 3045182

IUPAC1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol
SMILESCC(C)C(O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16O3/c1-9(2)11(14)5-3-10-4-6-12-13(7-10)16-8-15-12/h3-7,9,11,14H,8H2,1-2H3
InChIKeyNBMJKGAVROOBRU-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.45
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol

1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol (PubChem CID 3045182) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol
PubChem CID3045182
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol
SMILESCC(C)C(O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16O3/c1-9(2)11(14)5-3-10-4-6-12-13(7-10)16-8-15-12/h3-7,9,11,14H,8H2,1-2H3
InChIKeyNBMJKGAVROOBRU-UHFFFAOYSA-N
XLogP2.45
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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
(E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673467
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
(1E,3E,6S,7E,9E)-1,10-bis(1,3-benzodioxol-5-yl)-6-hydroxydeca-1,3,7,9-tetraen-5-one
CID 98043226
(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
(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
CID 130434088
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
CID 5374493
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium
CID 788688

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol (CID 3045182) is 1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol is CC(C)C(O)C=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol?
The InChIKey is NBMJKGAVROOBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(2)11(14)5-3-10-4-6-12-13(7-10)16-8-15-12/h3-7,9,11,14H,8H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol?
1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol has a molecular weight of 220.27 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol is sourced from PubChem (CID 3045182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).