tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxypropanoate

C17H28O3 — CID 91525459

IUPACtert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxypropanoate
SMILESC=C(C=CC(=C)C(C)CC)OC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28O3/c1-9-12(2)13(3)10-11-14(4)19-15(5)16(18)20-17(6,7)8/h10-12,15H,3-4,9H2,1-2,5-8H3
InChIKeyJDCBTLHUDLJRLH-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.41
Rot. Bonds7

About tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxypropanoate

tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxypropanoate (PubChem CID 91525459) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxypropanoate.

Molecular Properties

Compound Nametert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxypropanoate
PubChem CID91525459
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nametert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxypropanoate
SMILESC=C(C=CC(=C)C(C)CC)OC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28O3/c1-9-12(2)13(3)10-11-14(4)19-15(5)16(18)20-17(6,7)8/h10-12,15H,3-4,9H2,1-2,5-8H3
InChIKeyJDCBTLHUDLJRLH-UHFFFAOYSA-N
XLogP4.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.41
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'}

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Related Compounds

methyl (2S,3S,6S)-3-methyl-2-[(E)-pent-2-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate
CID 134928749
tert-butyl 2-[(3Z)-6-methyl-5-methylideneocta-1,3-dien-2-yl]oxyacetate
CID 88893369
Tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxyacetate
CID 90999286
Tert-butyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
CID 123150829
Tert-butyl 2-[6-methyl-4-(2,2,4-trimethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
CID 123199539
Ethyl 2-[6-(5-ethyl-4-methylhept-2-en-2-yl)-5,8-dimethylcycloocta-1,5,7-trien-1-yl]oxyacetate
CID 123474372
Tert-butyl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohepta-1,4,6-trien-1-yl]oxyacetate
CID 123922629
Tert-butyl 2-(7-tert-butyl-9,9-dimethyl-6-methylidenedec-4-en-3-yl)oxyacetate
CID 123985067
(3E,5E,7E)-5,10,11-trimethyl-2-(2-methylbutan-2-yloxy)-6-[(E)-prop-1-enyl]dodeca-3,5,7,11-tetraenoic acid
CID 134526519
(1-Methylcyclopentyl) 2-(5-propan-2-ylcyclohexa-2,4-dien-1-yl)oxyacetate
CID 138598665
ethyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate
CID 143202116
propyl 2-methyl-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]oxypropanoate
CID 143202172

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxypropanoate?
The IUPAC name of tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxypropanoate (CID 91525459) is tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxypropanoate.
What is the SMILES notation for tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxypropanoate?
The canonical SMILES for tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxypropanoate is C=C(C=CC(=C)C(C)CC)OC(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxypropanoate?
The InChIKey is JDCBTLHUDLJRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-9-12(2)13(3)10-11-14(4)19-15(5)16(18)20-17(6,7)8/h10-12,15H,3-4,9H2,1-2,5-8H3.
What are the key properties of tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxypropanoate?
tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxypropanoate has a molecular weight of 280.41 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-methyl-5-methylideneocta-1,3-dien-2-yl)oxypropanoate is sourced from PubChem (CID 91525459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).