(2-methyl-1-phenylbutan-2-yl) (2E)-2-ethylidene-3-methoxypentanoate

C19H28O3 — CID 163507515

IUPAC(2-methyl-1-phenylbutan-2-yl) (2E)-2-ethylidene-3-methoxypentanoate
SMILESC/C=C(/C(=O)OC(C)(CC)Cc1ccccc1)C(CC)OC
InChIInChI=1S/C19H28O3/c1-6-16(17(7-2)21-5)18(20)22-19(4,8-3)14-15-12-10-9-11-13-15/h6,9-13,17H,7-8,14H2,1-5H3/b16-6+
InChIKeyCZUBUPMGOITVRH-OMCISZLKSA-N
MW304.43 g/mol
LogP4.31
Rot. Bonds8

About (2-methyl-1-phenylbutan-2-yl) (2E)-2-ethylidene-3-methoxypentanoate

(2-methyl-1-phenylbutan-2-yl) (2E)-2-ethylidene-3-methoxypentanoate (PubChem CID 163507515) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (2-methyl-1-phenylbutan-2-yl) (2E)-2-ethylidene-3-methoxypentanoate.

Molecular Properties

Compound Name(2-methyl-1-phenylbutan-2-yl) (2E)-2-ethylidene-3-methoxypentanoate
PubChem CID163507515
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(2-methyl-1-phenylbutan-2-yl) (2E)-2-ethylidene-3-methoxypentanoate
SMILESC/C=C(/C(=O)OC(C)(CC)Cc1ccccc1)C(CC)OC
InChIInChI=1S/C19H28O3/c1-6-16(17(7-2)21-5)18(20)22-19(4,8-3)14-15-12-10-9-11-13-15/h6,9-13,17H,7-8,14H2,1-5H3/b16-6+
InChIKeyCZUBUPMGOITVRH-OMCISZLKSA-N
XLogP4.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-1-phenylbutan-2-yl) butanoate
CID 174407346
(2-methyl-1,3-diphenylpropan-2-yl) 2-methylprop-2-enoate
CID 175308811
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
tert-butyl 4-phenyl-2-propan-2-ylbut-2-enoate
CID 54019128
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
5-methoxy-1-phenylheptan-4-one
CID 116707095
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid
CID 70386018
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 11389739
2-amino-2-benzylpentanoic acid
CID 24974249
3-methylpentan-3-yl (2S)-2-amino-4-phenylbutanoate
CID 67623648

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-phenylbutan-2-yl) (2E)-2-ethylidene-3-methoxypentanoate?
The IUPAC name of (2-methyl-1-phenylbutan-2-yl) (2E)-2-ethylidene-3-methoxypentanoate (CID 163507515) is (2-methyl-1-phenylbutan-2-yl) (2E)-2-ethylidene-3-methoxypentanoate.
What is the SMILES notation for (2-methyl-1-phenylbutan-2-yl) (2E)-2-ethylidene-3-methoxypentanoate?
The canonical SMILES for (2-methyl-1-phenylbutan-2-yl) (2E)-2-ethylidene-3-methoxypentanoate is C/C=C(/C(=O)OC(C)(CC)Cc1ccccc1)C(CC)OC.
What is the InChIKey of (2-methyl-1-phenylbutan-2-yl) (2E)-2-ethylidene-3-methoxypentanoate?
The InChIKey is CZUBUPMGOITVRH-OMCISZLKSA-N. The full InChI is InChI=1S/C19H28O3/c1-6-16(17(7-2)21-5)18(20)22-19(4,8-3)14-15-12-10-9-11-13-15/h6,9-13,17H,7-8,14H2,1-5H3/b16-6+.
What are the key properties of (2-methyl-1-phenylbutan-2-yl) (2E)-2-ethylidene-3-methoxypentanoate?
(2-methyl-1-phenylbutan-2-yl) (2E)-2-ethylidene-3-methoxypentanoate has a molecular weight of 304.43 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-phenylbutan-2-yl) (2E)-2-ethylidene-3-methoxypentanoate is sourced from PubChem (CID 163507515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).