3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanal

C15H17ClO3 — CID 117450830

IUPAC3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanal
SMILESCC(CC=O)c1cc(Cl)c2c(c1)OCC1(CC1)CO2
InChIInChI=1S/C15H17ClO3/c1-10(2-5-17)11-6-12(16)14-13(7-11)18-8-15(3-4-15)9-19-14/h5-7,10H,2-4,8-9H2,1H3
InChIKeyKNVOMJUTXAASDD-UHFFFAOYSA-N
MW280.75 g/mol
LogP3.58
Rot. Bonds3

About 3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanal

3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanal (PubChem CID 117450830) has the molecular formula C15H17ClO3 and a molecular weight of 280.75 g/mol. Its IUPAC name is 3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanal.

Molecular Properties

Compound Name3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanal
PubChem CID117450830
Molecular FormulaC15H17ClO3
Molecular Weight280.75 g/mol
Exact Mass280.09
IUPAC Name3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanal
SMILESCC(CC=O)c1cc(Cl)c2c(c1)OCC1(CC1)CO2
InChIInChI=1S/C15H17ClO3/c1-10(2-5-17)11-6-12(16)14-13(7-11)18-8-15(3-4-15)9-19-14/h5-7,10H,2-4,8-9H2,1H3
InChIKeyKNVOMJUTXAASDD-UHFFFAOYSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butanal
CID 117373816
1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone
CID 117384682
1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanamine
CID 117392708
3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal
CID 117297272
3-[3-chloro-4-(dimethylamino)phenyl]butanal
CID 117324464
O-[(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)methyl]hydroxylamine
CID 117392276
3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propanoic acid
CID 117454332
4-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanoic acid
CID 117478048
3-(3-bromo-5-chloro-4-fluorophenyl)butanal
CID 117448551
3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117394946
3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117389912
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059

Frequently Asked Questions

What is the IUPAC name of 3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanal?
The IUPAC name of 3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanal (CID 117450830) is 3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanal.
What is the SMILES notation for 3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanal?
The canonical SMILES for 3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanal is CC(CC=O)c1cc(Cl)c2c(c1)OCC1(CC1)CO2.
What is the InChIKey of 3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanal?
The InChIKey is KNVOMJUTXAASDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO3/c1-10(2-5-17)11-6-12(16)14-13(7-11)18-8-15(3-4-15)9-19-14/h5-7,10H,2-4,8-9H2,1H3.
What are the key properties of 3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanal?
3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanal has a molecular weight of 280.75 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanal is sourced from PubChem (CID 117450830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).