tert-butyl dodeca-7,10,11-trienoate

C16H26O2 — CID 175392828

IUPACtert-butyl dodeca-7,10,11-trienoate
SMILESC=C=CCC=CCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C16H26O2/c1-5-6-7-8-9-10-11-12-13-14-15(17)18-16(2,3)4/h6,8-9H,1,7,10-14H2,2-4H3
InChIKeyPWJKCLCLOXCVTN-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.57
Rot. Bonds8

About tert-butyl dodeca-7,10,11-trienoate

tert-butyl dodeca-7,10,11-trienoate (PubChem CID 175392828) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is tert-butyl dodeca-7,10,11-trienoate.

Molecular Properties

Compound Nametert-butyl dodeca-7,10,11-trienoate
PubChem CID175392828
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Nametert-butyl dodeca-7,10,11-trienoate
SMILESC=C=CCC=CCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C16H26O2/c1-5-6-7-8-9-10-11-12-13-14-15(17)18-16(2,3)4/h6,8-9H,1,7,10-14H2,2-4H3
InChIKeyPWJKCLCLOXCVTN-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl dodeca-7,10,11-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 (Z)-triacont-21-enoate
CID 132563275
tert-butyl (5Z)-nona-5,8-dienoate
CID 130346489
tert-butyl (6E)-nona-6,8-dienoate
CID 10081858
1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate
CID 134993700
icosa-4,8,15,18,19-pentaenoic acid
CID 140558625
tert-butyl (Z)-8-methylnon-6-enoate
CID 133055756
tert-butyl (E)-9-methyl-8-oxodec-6-enoate
CID 157137993
ditert-butyl pentanedioate
CID 3016405
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octacosanoate
CID 174872722
1,1-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 141021320

Frequently Asked Questions

What is the IUPAC name of tert-butyl dodeca-7,10,11-trienoate?
The IUPAC name of tert-butyl dodeca-7,10,11-trienoate (CID 175392828) is tert-butyl dodeca-7,10,11-trienoate.
What is the SMILES notation for tert-butyl dodeca-7,10,11-trienoate?
The canonical SMILES for tert-butyl dodeca-7,10,11-trienoate is C=C=CCC=CCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl dodeca-7,10,11-trienoate?
The InChIKey is PWJKCLCLOXCVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-5-6-7-8-9-10-11-12-13-14-15(17)18-16(2,3)4/h6,8-9H,1,7,10-14H2,2-4H3.
What are the key properties of tert-butyl dodeca-7,10,11-trienoate?
tert-butyl dodeca-7,10,11-trienoate has a molecular weight of 250.38 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl dodeca-7,10,11-trienoate is sourced from PubChem (CID 175392828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).