5-[(3S)-heptan-3-yl]-1,3-benzodioxole

C14H20O2 — CID 142262614

IUPAC5-[(3S)-heptan-3-yl]-1,3-benzodioxole
SMILESCCCC[C@H](CC)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H20O2/c1-3-5-6-11(4-2)12-7-8-13-14(9-12)16-10-15-13/h7-9,11H,3-6,10H2,1-2H3/t11-/m0/s1
InChIKeyHUKHZSQHJYUBTR-NSHDSACASA-N
MW220.31 g/mol
LogP4.10
Rot. Bonds5

About 5-[(3S)-heptan-3-yl]-1,3-benzodioxole

5-[(3S)-heptan-3-yl]-1,3-benzodioxole (PubChem CID 142262614) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 5-[(3S)-heptan-3-yl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(3S)-heptan-3-yl]-1,3-benzodioxole
PubChem CID142262614
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name5-[(3S)-heptan-3-yl]-1,3-benzodioxole
SMILESCCCC[C@H](CC)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H20O2/c1-3-5-6-11(4-2)12-7-8-13-14(9-12)16-10-15-13/h7-9,11H,3-6,10H2,1-2H3/t11-/m0/s1
InChIKeyHUKHZSQHJYUBTR-NSHDSACASA-N
XLogP4.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
4-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 83922100
4-(1,3-benzodioxol-5-yl)hexan-2-one
CID 11172048
(4S)-4-(1,3-benzodioxol-5-yl)nonanoyl chloride
CID 102048256
6-(1-bromopentyl)-2,3-dihydro-1,4-benzodioxine
CID 61096500
3-[2-(1,3-benzodioxol-5-yl)butyl]-2,2-dimethyl-1,3-oxazolidine
CID 171797942
6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 82081024
3-(1,3-benzodioxol-5-yl)-N-ethyl-6-methylheptan-1-amine
CID 4891899
1-(1,3-benzodioxol-5-yl)-N-butyl-N-ethylethane-1,2-diamine
CID 43327444
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylheptan-1-ol
CID 63895013
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-1-amine
CID 70125618

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-heptan-3-yl]-1,3-benzodioxole?
The IUPAC name of 5-[(3S)-heptan-3-yl]-1,3-benzodioxole (CID 142262614) is 5-[(3S)-heptan-3-yl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(3S)-heptan-3-yl]-1,3-benzodioxole?
The canonical SMILES for 5-[(3S)-heptan-3-yl]-1,3-benzodioxole is CCCC[C@H](CC)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[(3S)-heptan-3-yl]-1,3-benzodioxole?
The InChIKey is HUKHZSQHJYUBTR-NSHDSACASA-N. The full InChI is InChI=1S/C14H20O2/c1-3-5-6-11(4-2)12-7-8-13-14(9-12)16-10-15-13/h7-9,11H,3-6,10H2,1-2H3/t11-/m0/s1.
What are the key properties of 5-[(3S)-heptan-3-yl]-1,3-benzodioxole?
5-[(3S)-heptan-3-yl]-1,3-benzodioxole has a molecular weight of 220.31 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-heptan-3-yl]-1,3-benzodioxole is sourced from PubChem (CID 142262614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).