dipropan-2-yl 2-(2-phenylpropylidene)propanedioate

C18H24O4 — CID 141417794

IUPACdipropan-2-yl 2-(2-phenylpropylidene)propanedioate
SMILESCC(C)OC(=O)C(=CC(C)c1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C18H24O4/c1-12(2)21-17(19)16(18(20)22-13(3)4)11-14(5)15-9-7-6-8-10-15/h6-14H,1-5H3
InChIKeyNCUBDDZHRSJIRN-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.62
Rot. Bonds6

About dipropan-2-yl 2-(2-phenylpropylidene)propanedioate

dipropan-2-yl 2-(2-phenylpropylidene)propanedioate (PubChem CID 141417794) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is dipropan-2-yl 2-(2-phenylpropylidene)propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-(2-phenylpropylidene)propanedioate
PubChem CID141417794
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namedipropan-2-yl 2-(2-phenylpropylidene)propanedioate
SMILESCC(C)OC(=O)C(=CC(C)c1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C18H24O4/c1-12(2)21-17(19)16(18(20)22-13(3)4)11-14(5)15-9-7-6-8-10-15/h6-14H,1-5H3
InChIKeyNCUBDDZHRSJIRN-UHFFFAOYSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(2S)-2-phenylpropylidene]propanedioate
CID 101044093
dibutyl 2-[(2R)-2-phenylpropylidene]propanedioate
CID 102597585
ethyl 2-ethyl-4-phenylpent-2-enoate
CID 123338226
2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate
CID 161398992
2-cyano-4-phenylpent-2-enamide
CID 3282081
(E)-4-methyl-6-phenylhept-4-en-2-one
CID 10241959
ethyl (E)-2-methyl-4-phenylpent-2-enoate;(E)-2-methyl-4-phenylpent-2-en-1-ol
CID 158052477
propan-2-yl (2S)-2-bromo-2-phenylacetate
CID 124636083
(Z)-2-cyano-4-phenylpent-2-enoic acid
CID 107293057
propan-2-yl 2-[(1R)-1-phenylethyl]iminoacetate
CID 101214248
butyl (E)-2-fluoro-4-phenylpent-2-enoate
CID 101182486
3-hydroxy-1,1-diphenylbutan-2-one
CID 91337190

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-(2-phenylpropylidene)propanedioate?
The IUPAC name of dipropan-2-yl 2-(2-phenylpropylidene)propanedioate (CID 141417794) is dipropan-2-yl 2-(2-phenylpropylidene)propanedioate.
What is the SMILES notation for dipropan-2-yl 2-(2-phenylpropylidene)propanedioate?
The canonical SMILES for dipropan-2-yl 2-(2-phenylpropylidene)propanedioate is CC(C)OC(=O)C(=CC(C)c1ccccc1)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-(2-phenylpropylidene)propanedioate?
The InChIKey is NCUBDDZHRSJIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-12(2)21-17(19)16(18(20)22-13(3)4)11-14(5)15-9-7-6-8-10-15/h6-14H,1-5H3.
What are the key properties of dipropan-2-yl 2-(2-phenylpropylidene)propanedioate?
dipropan-2-yl 2-(2-phenylpropylidene)propanedioate has a molecular weight of 304.39 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(2-phenylpropylidene)propanedioate is sourced from PubChem (CID 141417794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).