(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid

C15H20O4 — CID 7096848

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid
SMILESCC(C)CC[C@@H](CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H20O4/c1-10(2)3-4-12(8-15(16)17)11-5-6-13-14(7-11)19-9-18-13/h5-7,10,12H,3-4,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyIQIPQSHTPDBZJM-LBPRGKRZSA-N
MW264.32 g/mol
LogP3.41
Rot. Bonds6

About (3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid (PubChem CID 7096848) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid
PubChem CID7096848
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid
SMILESCC(C)CC[C@@H](CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H20O4/c1-10(2)3-4-12(8-15(16)17)11-5-6-13-14(7-11)19-9-18-13/h5-7,10,12H,3-4,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyIQIPQSHTPDBZJM-LBPRGKRZSA-N
XLogP3.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid 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

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid
CID 82045596
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
3-(1,3-benzodioxol-5-yl)-N-ethyl-6-methylheptan-1-amine
CID 4891899
4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid
CID 82348765
4-(1,3-benzodioxol-5-yl)hexan-2-one
CID 11172048
4-[1,3-benzodioxol-5-yl(methyl)amino]-3-methyl-4-oxobutanoic acid
CID 115164520
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
CID 82348770
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822
(3R)-3-(1,3-benzodioxol-5-yloxy)butanoic acid
CID 93105125
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
CID 82367144

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid (CID 7096848) is (3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid is CC(C)CC[C@@H](CC(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid?
The InChIKey is IQIPQSHTPDBZJM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20O4/c1-10(2)3-4-12(8-15(16)17)11-5-6-13-14(7-11)19-9-18-13/h5-7,10,12H,3-4,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid?
(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid has a molecular weight of 264.32 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid is sourced from PubChem (CID 7096848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).