tert-butyl 5-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropyl)hepta-2,5,6-trienoate

C19H32O3 — CID 142235512

IUPACtert-butyl 5-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropyl)hepta-2,5,6-trienoate
SMILESC=C=C(OC(C)(C)C)C(C=CC(=O)OC(C)(C)C)CC(C)C
InChIInChI=1S/C19H32O3/c1-10-16(21-18(4,5)6)15(13-14(2)3)11-12-17(20)22-19(7,8)9/h11-12,14-15H,1,13H2,2-9H3
InChIKeyMNTRXHRYNVLRQK-UHFFFAOYSA-N
MW308.46 g/mol
LogP5.03
Rot. Bonds6

About tert-butyl 5-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropyl)hepta-2,5,6-trienoate

tert-butyl 5-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropyl)hepta-2,5,6-trienoate (PubChem CID 142235512) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is tert-butyl 5-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropyl)hepta-2,5,6-trienoate.

Molecular Properties

Compound Nametert-butyl 5-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropyl)hepta-2,5,6-trienoate
PubChem CID142235512
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Nametert-butyl 5-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropyl)hepta-2,5,6-trienoate
SMILESC=C=C(OC(C)(C)C)C(C=CC(=O)OC(C)(C)C)CC(C)C
InChIInChI=1S/C19H32O3/c1-10-16(21-18(4,5)6)15(13-14(2)3)11-12-17(20)22-19(7,8)9/h11-12,14-15H,1,13H2,2-9H3
InChIKeyMNTRXHRYNVLRQK-UHFFFAOYSA-N
XLogP5.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.46
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 5-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropyl)hepta-2,5,6-trienoate 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

tert-butyl (E,4R,5R)-4,5-dihydroxyhex-2-enoate
CID 102465329
tert-butyl (E)-5-methylhex-2-enoate
CID 11446750
methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 546290
tert-butyl (E)-4-[benzyl(hydroxy)amino]-6-methylhept-2-enoate
CID 101103473
tert-butyl (Z)-4-oxopent-2-enoate
CID 58880394
tert-butyl (2E,4R)-4-triethylsilyloxyhepta-2,6-dienoate
CID 135032781
ditert-butyl (2E,8E)-deca-2,8-dienedioate
CID 11266898
tert-butyl (2E)-hepta-2,6-dienoate
CID 10986921
tert-butyl (2E,4R,5R)-4-hydroxy-5-(hydroxymethyl)octa-2,7-dienoate
CID 122373670
ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 23239879
tert-butyl (E)-3-iodoprop-2-enoate
CID 10999580
tert-butyl (E,4S,5S,6R,7R,8R)-4,5,6,7,8,9-hexahydroxynon-2-enoate
CID 11808995

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropyl)hepta-2,5,6-trienoate?
The IUPAC name of tert-butyl 5-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropyl)hepta-2,5,6-trienoate (CID 142235512) is tert-butyl 5-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropyl)hepta-2,5,6-trienoate.
What is the SMILES notation for tert-butyl 5-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropyl)hepta-2,5,6-trienoate?
The canonical SMILES for tert-butyl 5-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropyl)hepta-2,5,6-trienoate is C=C=C(OC(C)(C)C)C(C=CC(=O)OC(C)(C)C)CC(C)C.
What is the InChIKey of tert-butyl 5-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropyl)hepta-2,5,6-trienoate?
The InChIKey is MNTRXHRYNVLRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-10-16(21-18(4,5)6)15(13-14(2)3)11-12-17(20)22-19(7,8)9/h11-12,14-15H,1,13H2,2-9H3.
What are the key properties of tert-butyl 5-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropyl)hepta-2,5,6-trienoate?
tert-butyl 5-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropyl)hepta-2,5,6-trienoate has a molecular weight of 308.46 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropyl)hepta-2,5,6-trienoate is sourced from PubChem (CID 142235512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).