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

C14H18O3 — CID 76963433

IUPAC(3S)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol
SMILESCC(C)(C)[C@@H](O)C=Cc1ccc2c(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/t13-/m0/s1
InChIKeyIBLNKMRFIPWSOY-ZDUSSCGKSA-N
MW234.29 g/mol
LogP2.84
Rot. Bonds2

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

(3S)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol (PubChem CID 76963433) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (3S)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol.

Molecular Properties

Compound Name(3S)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol
PubChem CID76963433
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(3S)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol
SMILESCC(C)(C)[C@@H](O)C=Cc1ccc2c(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/t13-/m0/s1
InChIKeyIBLNKMRFIPWSOY-ZDUSSCGKSA-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 ≤ 500234.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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)-1-(1,3-benzodioxol-5-yl)-1,2,3,5,5,5-hexadeuterio-4-methyl-4-(trideuteriomethyl)pent-1-en-3-ol
CID 58478941
(E)-4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)pent-1-en-3-ol
CID 6446431
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 40521779
(1E,3E,6S,7E,9E)-1,10-bis(1,3-benzodioxol-5-yl)-6-hydroxydeca-1,3,7,9-tetraen-5-one
CID 98043226
3-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methylprop-2-enamide
CID 76911058
(E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673467

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol?
The IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol (CID 76963433) is (3S)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol.
What is the SMILES notation for (3S)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol?
The canonical SMILES for (3S)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol is CC(C)(C)[C@@H](O)C=Cc1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol?
The InChIKey is IBLNKMRFIPWSOY-ZDUSSCGKSA-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/t13-/m0/s1.
What are the key properties of (3S)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol?
(3S)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol has a molecular weight of 234.29 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 (3S)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol is sourced from PubChem (CID 76963433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).