ethyl 2-[4-(2-cyclopentylcyclopropyl)-7-ethyl-2-methyl-2,3-dihydrooxepin-3-yl]acetate

C21H32O3 — CID 177038832

IUPACethyl 2-[4-(2-cyclopentylcyclopropyl)-7-ethyl-2-methyl-2,3-dihydrooxepin-3-yl]acetate
SMILESCCOC(=O)CC1C(C2CC2C2CCCC2)=CC=C(CC)OC1C
InChIInChI=1S/C21H32O3/c1-4-16-10-11-17(20-12-19(20)15-8-6-7-9-15)18(14(3)24-16)13-21(22)23-5-2/h10-11,14-15,18-20H,4-9,12-13H2,1-3H3
InChIKeyCRAYLSPVJKJOQV-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.02
Rot. Bonds6

About ethyl 2-[4-(2-cyclopentylcyclopropyl)-7-ethyl-2-methyl-2,3-dihydrooxepin-3-yl]acetate

ethyl 2-[4-(2-cyclopentylcyclopropyl)-7-ethyl-2-methyl-2,3-dihydrooxepin-3-yl]acetate (PubChem CID 177038832) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is ethyl 2-[4-(2-cyclopentylcyclopropyl)-7-ethyl-2-methyl-2,3-dihydrooxepin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-cyclopentylcyclopropyl)-7-ethyl-2-methyl-2,3-dihydrooxepin-3-yl]acetate
PubChem CID177038832
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Nameethyl 2-[4-(2-cyclopentylcyclopropyl)-7-ethyl-2-methyl-2,3-dihydrooxepin-3-yl]acetate
SMILESCCOC(=O)CC1C(C2CC2C2CCCC2)=CC=C(CC)OC1C
InChIInChI=1S/C21H32O3/c1-4-16-10-11-17(20-12-19(20)15-8-6-7-9-15)18(14(3)24-16)13-21(22)23-5-2/h10-11,14-15,18-20H,4-9,12-13H2,1-3H3
InChIKeyCRAYLSPVJKJOQV-UHFFFAOYSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[4-(2-cyclopentylcyclopropyl)-7-ethyl-2-methyl-2,3-dihydrooxepin-3-yl]acetate with MolForge

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Related Compounds

butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-methyloct-2-enylidene)cyclopentyl]heptanoate
CID 53697023
propyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4,4-dimethyloct-2-enylidene)cyclopentyl]heptanoate
CID 53744312
methyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-methyloct-2-enylidene)cyclopentyl]heptanoate
CID 53747660
ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4,4-dimethyloct-2-enylidene)cyclopentyl]heptanoate
CID 53784727
ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-7,7-dimethyloct-2-enylidene)cyclopentyl]heptanoate
CID 53792988
propyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate
CID 53953381
methyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4,4-dimethyloct-2-enylidene)cyclopentyl]heptanoate
CID 53971870
butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate
CID 54040162
butyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4,4-dimethyloct-2-enylidene)cyclopentyl]heptanoate
CID 54070235
methyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxyoct-2-enylidene)cyclopentyl]heptanoate
CID 54080299
ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-methyloct-2-enylidene)cyclopentyl]heptanoate
CID 54110932
ethyl 7-[(1R,2R)-2-acetyloxy-5-(3-acetyloxy-4-ethyloct-2-enylidene)cyclopentyl]heptanoate
CID 54122775

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-cyclopentylcyclopropyl)-7-ethyl-2-methyl-2,3-dihydrooxepin-3-yl]acetate?
The IUPAC name of ethyl 2-[4-(2-cyclopentylcyclopropyl)-7-ethyl-2-methyl-2,3-dihydrooxepin-3-yl]acetate (CID 177038832) is ethyl 2-[4-(2-cyclopentylcyclopropyl)-7-ethyl-2-methyl-2,3-dihydrooxepin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(2-cyclopentylcyclopropyl)-7-ethyl-2-methyl-2,3-dihydrooxepin-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-(2-cyclopentylcyclopropyl)-7-ethyl-2-methyl-2,3-dihydrooxepin-3-yl]acetate is CCOC(=O)CC1C(C2CC2C2CCCC2)=CC=C(CC)OC1C.
What is the InChIKey of ethyl 2-[4-(2-cyclopentylcyclopropyl)-7-ethyl-2-methyl-2,3-dihydrooxepin-3-yl]acetate?
The InChIKey is CRAYLSPVJKJOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-4-16-10-11-17(20-12-19(20)15-8-6-7-9-15)18(14(3)24-16)13-21(22)23-5-2/h10-11,14-15,18-20H,4-9,12-13H2,1-3H3.
What are the key properties of ethyl 2-[4-(2-cyclopentylcyclopropyl)-7-ethyl-2-methyl-2,3-dihydrooxepin-3-yl]acetate?
ethyl 2-[4-(2-cyclopentylcyclopropyl)-7-ethyl-2-methyl-2,3-dihydrooxepin-3-yl]acetate has a molecular weight of 332.48 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-cyclopentylcyclopropyl)-7-ethyl-2-methyl-2,3-dihydrooxepin-3-yl]acetate is sourced from PubChem (CID 177038832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).