propan-2-yl (3S)-3-(dimethoxymethyl)-2-methylidene-5-phenylpentanoate

C18H26O4 — CID 132938651

IUPACpropan-2-yl (3S)-3-(dimethoxymethyl)-2-methylidene-5-phenylpentanoate
SMILESC=C(C(=O)OC(C)C)[C@H](CCc1ccccc1)C(OC)OC
InChIInChI=1S/C18H26O4/c1-13(2)22-17(19)14(3)16(18(20-4)21-5)12-11-15-9-7-6-8-10-15/h6-10,13,16,18H,3,11-12H2,1-2,4-5H3/t16-/m0/s1
InChIKeyLCIQLHNFFBXUCE-INIZCTEOSA-N
MW306.40 g/mol
LogP3.36
Rot. Bonds9

About propan-2-yl (3S)-3-(dimethoxymethyl)-2-methylidene-5-phenylpentanoate

propan-2-yl (3S)-3-(dimethoxymethyl)-2-methylidene-5-phenylpentanoate (PubChem CID 132938651) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is propan-2-yl (3S)-3-(dimethoxymethyl)-2-methylidene-5-phenylpentanoate.

Molecular Properties

Compound Namepropan-2-yl (3S)-3-(dimethoxymethyl)-2-methylidene-5-phenylpentanoate
PubChem CID132938651
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namepropan-2-yl (3S)-3-(dimethoxymethyl)-2-methylidene-5-phenylpentanoate
SMILESC=C(C(=O)OC(C)C)[C@H](CCc1ccccc1)C(OC)OC
InChIInChI=1S/C18H26O4/c1-13(2)22-17(19)14(3)16(18(20-4)21-5)12-11-15-9-7-6-8-10-15/h6-10,13,16,18H,3,11-12H2,1-2,4-5H3/t16-/m0/s1
InChIKeyLCIQLHNFFBXUCE-INIZCTEOSA-N
XLogP3.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.36
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'}

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Related Compounds

butan-2-yl 3-hydroxy-2-methylidene-5-phenylpentanoate
CID 165388378
ethyl 3-acetyloxy-2-methylidene-5-phenylpentanoate
CID 102149568
methyl 3-anilino-2-methylidene-5-phenylpentanoate
CID 132560939
1,1-dimethoxy-4-phenylbutan-2-amine
CID 68520793
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
(4S)-4-hydroxy-3-methylidene-6-phenylhexan-2-one
CID 100977771
2-methyl-4-phenylbutanoic acid
CID 66896591
(2S,3S)-2-amino-3-(2-phenylethyl)butanedioic acid
CID 11218609
(2S)-2-amino-3-(2-phenylethyl)butanedioic acid
CID 58900334
1-[2-[[(2S)-1,1-dimethoxy-4-phenylbutan-2-yl]amino]phenyl]ethanone
CID 68626239
(3R,6S)-6-[(R)-methoxy(phenyl)methyl]-2-methyl-5-methylidene-8-phenyloctan-3-ol
CID 101145268
3-hydroxy-1-phenyl-2-(2-phenylethyl)butan-1-one
CID 101155238

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-3-(dimethoxymethyl)-2-methylidene-5-phenylpentanoate?
The IUPAC name of propan-2-yl (3S)-3-(dimethoxymethyl)-2-methylidene-5-phenylpentanoate (CID 132938651) is propan-2-yl (3S)-3-(dimethoxymethyl)-2-methylidene-5-phenylpentanoate.
What is the SMILES notation for propan-2-yl (3S)-3-(dimethoxymethyl)-2-methylidene-5-phenylpentanoate?
The canonical SMILES for propan-2-yl (3S)-3-(dimethoxymethyl)-2-methylidene-5-phenylpentanoate is C=C(C(=O)OC(C)C)[C@H](CCc1ccccc1)C(OC)OC.
What is the InChIKey of propan-2-yl (3S)-3-(dimethoxymethyl)-2-methylidene-5-phenylpentanoate?
The InChIKey is LCIQLHNFFBXUCE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26O4/c1-13(2)22-17(19)14(3)16(18(20-4)21-5)12-11-15-9-7-6-8-10-15/h6-10,13,16,18H,3,11-12H2,1-2,4-5H3/t16-/m0/s1.
What are the key properties of propan-2-yl (3S)-3-(dimethoxymethyl)-2-methylidene-5-phenylpentanoate?
propan-2-yl (3S)-3-(dimethoxymethyl)-2-methylidene-5-phenylpentanoate has a molecular weight of 306.40 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-3-(dimethoxymethyl)-2-methylidene-5-phenylpentanoate is sourced from PubChem (CID 132938651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).