5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pent-1-en-3-one

C14H18O3 — CID 45113707

IUPAC5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pent-1-en-3-one
SMILESC=CC(=O)CCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C14H18O3/c1-4-11(15)9-8-10-6-5-7-12-13(10)17-14(2,3)16-12/h4-7,12-13H,1,8-9H2,2-3H3/t12-,13+/m0/s1
InChIKeyAYJHXQBCBLXYJI-QWHCGFSZSA-N
MW234.29 g/mol
LogP2.54
Rot. Bonds4

About 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pent-1-en-3-one

5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pent-1-en-3-one (PubChem CID 45113707) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pent-1-en-3-one.

Molecular Properties

Compound Name5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pent-1-en-3-one
PubChem CID45113707
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pent-1-en-3-one
SMILESC=CC(=O)CCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C14H18O3/c1-4-11(15)9-8-10-6-5-7-12-13(10)17-14(2,3)16-12/h4-7,12-13H,1,8-9H2,2-3H3/t12-,13+/m0/s1
InChIKeyAYJHXQBCBLXYJI-QWHCGFSZSA-N
XLogP2.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pent-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-one
CID 139256436
(3aS,6E,7aR)-2,2-dimethyl-6-propylidene-7,7a-dihydro-3aH-1,3-benzodioxole-5-carbaldehyde
CID 9991103
1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one
CID 45113834
3-[5-(Ethoxymethoxy)cyclopenten-1-yl]cyclohex-2-en-1-one
CID 86034409
methyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate
CID 71813292
6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione
CID 71813451
5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-1-chloropentan-2-one
CID 71813457
3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one
CID 71813619
methyl 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate
CID 71813624
5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanal
CID 71813625
1-(3a,4-Dihydro-1,3-benzodioxol-5-yl)propan-2-one
CID 118245177
[(3aS,4R,7aR)-6-acetylspiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] acetate
CID 162001215

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pent-1-en-3-one?
The IUPAC name of 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pent-1-en-3-one (CID 45113707) is 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pent-1-en-3-one.
What is the SMILES notation for 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pent-1-en-3-one?
The canonical SMILES for 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pent-1-en-3-one is C=CC(=O)CCC1=CC=C[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pent-1-en-3-one?
The InChIKey is AYJHXQBCBLXYJI-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-11(15)9-8-10-6-5-7-12-13(10)17-14(2,3)16-12/h4-7,12-13H,1,8-9H2,2-3H3/t12-,13+/m0/s1.
What are the key properties of 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pent-1-en-3-one?
5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pent-1-en-3-one has a molecular weight of 234.29 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pent-1-en-3-one is sourced from PubChem (CID 45113707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).