ethyl (2E)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-7-(4-methoxyphenyl)heptanoate

C22H32O5 — CID 102260088

IUPACethyl (2E)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-7-(4-methoxyphenyl)heptanoate
SMILESCCOC(=O)/C(=C/[C@@H]1COC(C)(C)O1)CCCCCc1ccc(OC)cc1
InChIInChI=1S/C22H32O5/c1-5-25-21(23)18(15-20-16-26-22(2,3)27-20)10-8-6-7-9-17-11-13-19(24-4)14-12-17/h11-15,20H,5-10,16H2,1-4H3/b18-15+/t20-/m1/s1
InChIKeySDBVZAJMRWRINF-PHKMIBKXSA-N
MW376.49 g/mol
LogP4.44
Rot. Bonds10

About ethyl (2E)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-7-(4-methoxyphenyl)heptanoate

ethyl (2E)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-7-(4-methoxyphenyl)heptanoate (PubChem CID 102260088) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is ethyl (2E)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-7-(4-methoxyphenyl)heptanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-7-(4-methoxyphenyl)heptanoate
PubChem CID102260088
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Nameethyl (2E)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-7-(4-methoxyphenyl)heptanoate
SMILESCCOC(=O)/C(=C/[C@@H]1COC(C)(C)O1)CCCCCc1ccc(OC)cc1
InChIInChI=1S/C22H32O5/c1-5-25-21(23)18(15-20-16-26-22(2,3)27-20)10-8-6-7-9-17-11-13-19(24-4)14-12-17/h11-15,20H,5-10,16H2,1-4H3/b18-15+/t20-/m1/s1
InChIKeySDBVZAJMRWRINF-PHKMIBKXSA-N
XLogP4.44
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560
5-(4-methoxyphenyl)pentanamide
CID 134389506
5-(4-methoxyphenyl)pentanehydrazide
CID 59015987
ethyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 11336027
methyl (E)-2-[[benzyl(methyl)amino]methyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 24787371
5-(4-methoxyphenyl)pentanoyl chloride
CID 21497235
N-(4-aminocyclohexyl)-6-(4-methoxyphenyl)hexanamide;hydrochloride
CID 119476012
N-formyl-5-(4-methoxyphenyl)pentanamide
CID 164557203
ethyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methoxyphenyl)methoxy]acetate
CID 11012767
4-(4-methoxyphenyl)-1-(1-methylcyclopropyl)butan-1-one
CID 175624842
13-(4-methoxyphenyl)-1-pyrrolidin-1-yltridecan-1-one
CID 11793763
ethyl 2-[4-(4-methoxyphenyl)butan-2-ylamino]-2-oxoacetate
CID 54351907

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-7-(4-methoxyphenyl)heptanoate?
The IUPAC name of ethyl (2E)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-7-(4-methoxyphenyl)heptanoate (CID 102260088) is ethyl (2E)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-7-(4-methoxyphenyl)heptanoate.
What is the SMILES notation for ethyl (2E)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-7-(4-methoxyphenyl)heptanoate?
The canonical SMILES for ethyl (2E)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-7-(4-methoxyphenyl)heptanoate is CCOC(=O)/C(=C/[C@@H]1COC(C)(C)O1)CCCCCc1ccc(OC)cc1.
What is the InChIKey of ethyl (2E)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-7-(4-methoxyphenyl)heptanoate?
The InChIKey is SDBVZAJMRWRINF-PHKMIBKXSA-N. The full InChI is InChI=1S/C22H32O5/c1-5-25-21(23)18(15-20-16-26-22(2,3)27-20)10-8-6-7-9-17-11-13-19(24-4)14-12-17/h11-15,20H,5-10,16H2,1-4H3/b18-15+/t20-/m1/s1.
What are the key properties of ethyl (2E)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-7-(4-methoxyphenyl)heptanoate?
ethyl (2E)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-7-(4-methoxyphenyl)heptanoate has a molecular weight of 376.49 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-7-(4-methoxyphenyl)heptanoate is sourced from PubChem (CID 102260088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).