[(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 2,2-dimethylpropanoate

C19H26O3 — CID 44552071

IUPAC[(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 2,2-dimethylpropanoate
SMILESC/C=C(OC(=O)C(C)(C)C)/C(C)=C/O[C@@H](C)c1ccccc1
InChIInChI=1S/C19H26O3/c1-7-17(22-18(20)19(4,5)6)14(2)13-21-15(3)16-11-9-8-10-12-16/h7-13,15H,1-6H3/b14-13+,17-7-/t15-/m0/s1
InChIKeyRMKTZXGWRVREPN-JWADFJQLSA-N
MW302.41 g/mol
LogP5.16
Rot. Bonds5

About [(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 2,2-dimethylpropanoate

[(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 2,2-dimethylpropanoate (PubChem CID 44552071) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is [(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 2,2-dimethylpropanoate
PubChem CID44552071
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name[(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 2,2-dimethylpropanoate
SMILESC/C=C(OC(=O)C(C)(C)C)/C(C)=C/O[C@@H](C)c1ccccc1
InChIInChI=1S/C19H26O3/c1-7-17(22-18(20)19(4,5)6)14(2)13-21-15(3)16-11-9-8-10-12-16/h7-13,15H,1-6H3/b14-13+,17-7-/t15-/m0/s1
InChIKeyRMKTZXGWRVREPN-JWADFJQLSA-N
XLogP5.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.41
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 4-(trifluoromethyl)benzoate
CID 44551800
(E)-2-methyl-3-(1-phenylethoxy)prop-2-enal
CID 14668879
bis(1-phenylethyl) 2-methyl-2-prop-1-enylpropanedioate
CID 140996033
[(1R)-1-phenylethyl] formate
CID 76963066
trimethyl-[(Z)-1-[(1S)-1-phenylethoxy]prop-1-en-2-yl]oxysilane
CID 10538674
[(Z)-2-(2,2-dimethylpropanoyloxy)prop-1-enyl]-phenyliodanium
CID 134877789
[(1S)-1-[(E)-prop-1-enoxy]ethyl]benzene
CID 10080688
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
2-methyl-4-(1-phenylethoxy)but-2-enoic acid
CID 77074877
[(1Z)-1-methylsulfanyl-3-phenylhexa-1,5-dien-2-yl] 2,2-dimethylpropanoate
CID 135022213
1-(2,3-dimethylbutan-2-yloxy)ethylbenzene
CID 154695390
[(1R)-1-phenylethyl] 2-oxoacetate
CID 54399353

Frequently Asked Questions

What is the IUPAC name of [(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 2,2-dimethylpropanoate (CID 44552071) is [(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 2,2-dimethylpropanoate is C/C=C(OC(=O)C(C)(C)C)/C(C)=C/O[C@@H](C)c1ccccc1.
What is the InChIKey of [(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 2,2-dimethylpropanoate?
The InChIKey is RMKTZXGWRVREPN-JWADFJQLSA-N. The full InChI is InChI=1S/C19H26O3/c1-7-17(22-18(20)19(4,5)6)14(2)13-21-15(3)16-11-9-8-10-12-16/h7-13,15H,1-6H3/b14-13+,17-7-/t15-/m0/s1.
What are the key properties of [(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 2,2-dimethylpropanoate?
[(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 2,2-dimethylpropanoate has a molecular weight of 302.41 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3Z)-2-methyl-1-[(1S)-1-phenylethoxy]penta-1,3-dien-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 44552071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).