dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate

C17H22O4 — CID 23661395

IUPACdimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate
SMILESC=CC(CCc1ccccc1)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H22O4/c1-5-14(12-11-13-9-7-6-8-10-13)17(2,15(18)20-3)16(19)21-4/h5-10,14H,1,11-12H2,2-4H3
InChIKeyPODGKNIIAZZGIX-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.77
Rot. Bonds7

About dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate

dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate (PubChem CID 23661395) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate
PubChem CID23661395
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namedimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate
SMILESC=CC(CCc1ccccc1)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H22O4/c1-5-14(12-11-13-9-7-6-8-10-13)17(2,15(18)20-3)16(19)21-4/h5-10,14H,1,11-12H2,2-4H3
InChIKeyPODGKNIIAZZGIX-UHFFFAOYSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-methyl-2-(1-oxo-5-phenylpentan-3-yl)propanedioate
CID 15889730
methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]pent-4-enoate
CID 101412852
methyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate
CID 12034293
methyl 3-anilino-2,2-dimethyl-5-phenylpentanoate
CID 100984797
methyl 2-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate
CID 114926078
(2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid
CID 103019335
2,2,2-trichloro-N-[(3R,4S)-4-(methoxymethoxy)-6-phenylhex-1-en-3-yl]acetamide
CID 11668041
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
methyl (2S)-2-[[(3R)-4,4-dimethyl-1-phenylhex-5-en-3-yl]amino]-2-phenylacetate
CID 11291095
methyl 3-(2-benzoylhydrazinyl)-2,2-dimethyl-5-phenylpentanoate
CID 15854106
methyl (3R)-2-(benzenesulfonyl)-3-(2-phenylethyl)pent-4-enoate
CID 102238798

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate?
The IUPAC name of dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate (CID 23661395) is dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate.
What is the SMILES notation for dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate?
The canonical SMILES for dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate is C=CC(CCc1ccccc1)C(C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate?
The InChIKey is PODGKNIIAZZGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-5-14(12-11-13-9-7-6-8-10-13)17(2,15(18)20-3)16(19)21-4/h5-10,14H,1,11-12H2,2-4H3.
What are the key properties of dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate?
dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate has a molecular weight of 290.36 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate is sourced from PubChem (CID 23661395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).