ethyl (3S)-3-(dimethoxymethyl)-2-methylidene-6-phenylhex-5-ynoate

C18H22O4 — CID 132938649

IUPACethyl (3S)-3-(dimethoxymethyl)-2-methylidene-6-phenylhex-5-ynoate
SMILESC=C(C(=O)OCC)[C@H](CC#Cc1ccccc1)C(OC)OC
InChIInChI=1S/C18H22O4/c1-5-22-17(19)14(2)16(18(20-3)21-4)13-9-12-15-10-7-6-8-11-15/h6-8,10-11,16,18H,2,5,13H2,1,3-4H3/t16-/m0/s1
InChIKeyAQGHRTDLZGXTHL-INIZCTEOSA-N
MW302.37 g/mol
LogP2.78
Rot. Bonds7

About ethyl (3S)-3-(dimethoxymethyl)-2-methylidene-6-phenylhex-5-ynoate

ethyl (3S)-3-(dimethoxymethyl)-2-methylidene-6-phenylhex-5-ynoate (PubChem CID 132938649) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl (3S)-3-(dimethoxymethyl)-2-methylidene-6-phenylhex-5-ynoate.

Molecular Properties

Compound Nameethyl (3S)-3-(dimethoxymethyl)-2-methylidene-6-phenylhex-5-ynoate
PubChem CID132938649
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Nameethyl (3S)-3-(dimethoxymethyl)-2-methylidene-6-phenylhex-5-ynoate
SMILESC=C(C(=O)OCC)[C@H](CC#Cc1ccccc1)C(OC)OC
InChIInChI=1S/C18H22O4/c1-5-22-17(19)14(2)16(18(20-3)21-4)13-9-12-15-10-7-6-8-11-15/h6-8,10-11,16,18H,2,5,13H2,1,3-4H3/t16-/m0/s1
InChIKeyAQGHRTDLZGXTHL-INIZCTEOSA-N
XLogP2.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (3S)-3-(dimethoxymethyl)-2-methylidene-6-phenylhex-5-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate
CID 10969566
diethyl 2-(2-oxo-6-phenylhex-5-ynylidene)propanedioate
CID 11110251
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635
ethyl 2-(3-phenylprop-2-ynylamino)propanoate
CID 62340198
ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate
CID 114290148
propan-2-yl (3S)-3-(dimethoxymethyl)-2-methylidene-5-phenylpentanoate
CID 132938651
but-1-ynylbenzene;2-methylprop-1-ene
CID 164573656
(2R)-2-amino-5-phenylpent-4-ynoic acid
CID 15817185
ethoxybenzene;ethyl 2-methylprop-2-enoate
CID 175299667
ethyl (3R,4S)-4-hydroxy-2-methylidene-3,4-diphenylbutanoate
CID 122190267
ethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate
CID 101376632
ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate
CID 19261667

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(dimethoxymethyl)-2-methylidene-6-phenylhex-5-ynoate?
The IUPAC name of ethyl (3S)-3-(dimethoxymethyl)-2-methylidene-6-phenylhex-5-ynoate (CID 132938649) is ethyl (3S)-3-(dimethoxymethyl)-2-methylidene-6-phenylhex-5-ynoate.
What is the SMILES notation for ethyl (3S)-3-(dimethoxymethyl)-2-methylidene-6-phenylhex-5-ynoate?
The canonical SMILES for ethyl (3S)-3-(dimethoxymethyl)-2-methylidene-6-phenylhex-5-ynoate is C=C(C(=O)OCC)[C@H](CC#Cc1ccccc1)C(OC)OC.
What is the InChIKey of ethyl (3S)-3-(dimethoxymethyl)-2-methylidene-6-phenylhex-5-ynoate?
The InChIKey is AQGHRTDLZGXTHL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22O4/c1-5-22-17(19)14(2)16(18(20-3)21-4)13-9-12-15-10-7-6-8-11-15/h6-8,10-11,16,18H,2,5,13H2,1,3-4H3/t16-/m0/s1.
What are the key properties of ethyl (3S)-3-(dimethoxymethyl)-2-methylidene-6-phenylhex-5-ynoate?
ethyl (3S)-3-(dimethoxymethyl)-2-methylidene-6-phenylhex-5-ynoate has a molecular weight of 302.37 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(dimethoxymethyl)-2-methylidene-6-phenylhex-5-ynoate is sourced from PubChem (CID 132938649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).