(4S)-4-(1,3-benzodioxol-5-yl)nonanoyl chloride

C16H21ClO3 — CID 102048256

IUPAC(4S)-4-(1,3-benzodioxol-5-yl)nonanoyl chloride
SMILESCCCCC[C@@H](CCC(=O)Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H21ClO3/c1-2-3-4-5-12(7-9-16(17)18)13-6-8-14-15(10-13)20-11-19-14/h6,8,10,12H,2-5,7,9,11H2,1H3/t12-/m0/s1
InChIKeyUXFGMRSCIWMQEY-LBPRGKRZSA-N
MW296.79 g/mol
LogP4.62
Rot. Bonds8

About (4S)-4-(1,3-benzodioxol-5-yl)nonanoyl chloride

(4S)-4-(1,3-benzodioxol-5-yl)nonanoyl chloride (PubChem CID 102048256) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is (4S)-4-(1,3-benzodioxol-5-yl)nonanoyl chloride.

Molecular Properties

Compound Name(4S)-4-(1,3-benzodioxol-5-yl)nonanoyl chloride
PubChem CID102048256
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name(4S)-4-(1,3-benzodioxol-5-yl)nonanoyl chloride
SMILESCCCCC[C@@H](CCC(=O)Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H21ClO3/c1-2-3-4-5-12(7-9-16(17)18)13-6-8-14-15(10-13)20-11-19-14/h6,8,10,12H,2-5,7,9,11H2,1H3/t12-/m0/s1
InChIKeyUXFGMRSCIWMQEY-LBPRGKRZSA-N
XLogP4.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-4-(1,3-benzodioxol-5-yl)nonanoyl chloride 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

5-[(3S)-heptan-3-yl]-1,3-benzodioxole
CID 142262614
4-(1,3-benzodioxol-5-yl)hexan-2-one
CID 11172048
10-(1,3-benzodioxol-5-yl)-N,N-diethyl-12,12,12-trifluorododecanamide
CID 102335997
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one
CID 25062893
(1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol
CID 98159723
1-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)heptan-3-one
CID 154714518
5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one
CID 116956150
(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid
CID 7096848
N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide
CID 121132594
[2-(1,3-benzodioxol-5-yl)-2-(octanoylamino)ethyl] dihydrogen phosphate
CID 18378415
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)nonanoyl chloride?
The IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)nonanoyl chloride (CID 102048256) is (4S)-4-(1,3-benzodioxol-5-yl)nonanoyl chloride.
What is the SMILES notation for (4S)-4-(1,3-benzodioxol-5-yl)nonanoyl chloride?
The canonical SMILES for (4S)-4-(1,3-benzodioxol-5-yl)nonanoyl chloride is CCCCC[C@@H](CCC(=O)Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of (4S)-4-(1,3-benzodioxol-5-yl)nonanoyl chloride?
The InChIKey is UXFGMRSCIWMQEY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21ClO3/c1-2-3-4-5-12(7-9-16(17)18)13-6-8-14-15(10-13)20-11-19-14/h6,8,10,12H,2-5,7,9,11H2,1H3/t12-/m0/s1.
What are the key properties of (4S)-4-(1,3-benzodioxol-5-yl)nonanoyl chloride?
(4S)-4-(1,3-benzodioxol-5-yl)nonanoyl chloride has a molecular weight of 296.79 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,3-benzodioxol-5-yl)nonanoyl chloride is sourced from PubChem (CID 102048256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).