1-(1,3-benzodioxol-5-yl)heptan-3-one

C14H18O3 — CID 167436498

IUPAC1-(1,3-benzodioxol-5-yl)heptan-3-one
SMILESCCCCC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H18O3/c1-2-3-4-12(15)7-5-11-6-8-13-14(9-11)17-10-16-13/h6,8-9H,2-5,7,10H2,1H3
InChIKeyVVZDFYLZTVSDPV-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.11
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)heptan-3-one

1-(1,3-benzodioxol-5-yl)heptan-3-one (PubChem CID 167436498) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)heptan-3-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)heptan-3-one
PubChem CID167436498
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name1-(1,3-benzodioxol-5-yl)heptan-3-one
SMILESCCCCC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H18O3/c1-2-3-4-12(15)7-5-11-6-8-13-14(9-11)17-10-16-13/h6,8-9H,2-5,7,10H2,1H3
InChIKeyVVZDFYLZTVSDPV-UHFFFAOYSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647
8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one
CID 64520541
14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619
1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one
CID 62043610
3-(1,3-benzodioxol-5-yl)-N-(2,6-diethylphenyl)propanamide
CID 16574716
3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
CID 43417651
2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 156511955

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)heptan-3-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)heptan-3-one (CID 167436498) is 1-(1,3-benzodioxol-5-yl)heptan-3-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)heptan-3-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)heptan-3-one is CCCCC(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)heptan-3-one?
The InChIKey is VVZDFYLZTVSDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-3-4-12(15)7-5-11-6-8-13-14(9-11)17-10-16-13/h6,8-9H,2-5,7,10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)heptan-3-one?
1-(1,3-benzodioxol-5-yl)heptan-3-one has a molecular weight of 234.29 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)heptan-3-one is sourced from PubChem (CID 167436498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).