1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid

C16H20O4 — CID 117442400

IUPAC1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1C1(C(=O)O)CC1)OCCCO2
InChIInChI=1S/C16H20O4/c1-10(2)11-8-13-14(20-7-3-6-19-13)9-12(11)16(4-5-16)15(17)18/h8-10H,3-7H2,1-2H3,(H,17,18)
InChIKeyCQSLRNMSTNVGJB-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.09
Rot. Bonds3

About 1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid

1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid (PubChem CID 117442400) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid
PubChem CID117442400
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1C1(C(=O)O)CC1)OCCCO2
InChIInChI=1S/C16H20O4/c1-10(2)11-8-13-14(20-7-3-6-19-13)9-12(11)16(4-5-16)15(17)18/h8-10H,3-7H2,1-2H3,(H,17,18)
InChIKeyCQSLRNMSTNVGJB-UHFFFAOYSA-N
XLogP3.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid
CID 117417133
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442442
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117410193
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
CID 117442420
1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid
CID 117445875
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentane-1-carboxylic acid
CID 117445897
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117469168
1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid
CID 117465469
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 142578042
1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid
CID 117497601
1-(7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117344322

Frequently Asked Questions

What is the IUPAC name of 1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid (CID 117442400) is 1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid is CC(C)c1cc2c(cc1C1(C(=O)O)CC1)OCCCO2.
What is the InChIKey of 1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid?
The InChIKey is CQSLRNMSTNVGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-10(2)11-8-13-14(20-7-3-6-19-13)9-12(11)16(4-5-16)15(17)18/h8-10H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid?
1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid has a molecular weight of 276.33 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117442400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).