tetramethyl (6E)-7,12-dimethyltrideca-6,11-dien-1-yne-3,3,8,8-tetracarboxylate

C23H32O8 — CID 135071656

IUPACtetramethyl (6E)-7,12-dimethyltrideca-6,11-dien-1-yne-3,3,8,8-tetracarboxylate
SMILESC#CCC(C/C=C(\C)CC(CC=C(C)C)(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C23H32O8/c1-9-12-22(18(24)28-5,19(25)29-6)14-11-17(4)15-23(20(26)30-7,21(27)31-8)13-10-16(2)3/h1,10-11H,12-15H2,2-8H3/b17-11+
InChIKeyLTEVWZHISYNMOM-GZTJUZNOSA-N
MW436.50 g/mol
LogP2.76
Rot. Bonds11

About tetramethyl (6E)-7,12-dimethyltrideca-6,11-dien-1-yne-3,3,8,8-tetracarboxylate

tetramethyl (6E)-7,12-dimethyltrideca-6,11-dien-1-yne-3,3,8,8-tetracarboxylate (PubChem CID 135071656) has the molecular formula C23H32O8 and a molecular weight of 436.50 g/mol. Its IUPAC name is tetramethyl (6E)-7,12-dimethyltrideca-6,11-dien-1-yne-3,3,8,8-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (6E)-7,12-dimethyltrideca-6,11-dien-1-yne-3,3,8,8-tetracarboxylate
PubChem CID135071656
Molecular FormulaC23H32O8
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Nametetramethyl (6E)-7,12-dimethyltrideca-6,11-dien-1-yne-3,3,8,8-tetracarboxylate
SMILESC#CCC(C/C=C(\C)CC(CC=C(C)C)(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C23H32O8/c1-9-12-22(18(24)28-5,19(25)29-6)14-11-17(4)15-23(20(26)30-7,21(27)31-8)13-10-16(2)3/h1,10-11H,12-15H2,2-8H3/b17-11+
InChIKeyLTEVWZHISYNMOM-GZTJUZNOSA-N
XLogP2.76
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tetramethyl (6E)-7,12-dimethyltrideca-6,11-dien-1-yne-3,3,8,8-tetracarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tetramethyl (6E)-7,12-dimethyltrideca-6,11-dien-1-yne-3,3,8,8-tetracarboxylate?
The IUPAC name of tetramethyl (6E)-7,12-dimethyltrideca-6,11-dien-1-yne-3,3,8,8-tetracarboxylate (CID 135071656) is tetramethyl (6E)-7,12-dimethyltrideca-6,11-dien-1-yne-3,3,8,8-tetracarboxylate.
What is the SMILES notation for tetramethyl (6E)-7,12-dimethyltrideca-6,11-dien-1-yne-3,3,8,8-tetracarboxylate?
The canonical SMILES for tetramethyl (6E)-7,12-dimethyltrideca-6,11-dien-1-yne-3,3,8,8-tetracarboxylate is C#CCC(C/C=C(\C)CC(CC=C(C)C)(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC.
What is the InChIKey of tetramethyl (6E)-7,12-dimethyltrideca-6,11-dien-1-yne-3,3,8,8-tetracarboxylate?
The InChIKey is LTEVWZHISYNMOM-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H32O8/c1-9-12-22(18(24)28-5,19(25)29-6)14-11-17(4)15-23(20(26)30-7,21(27)31-8)13-10-16(2)3/h1,10-11H,12-15H2,2-8H3/b17-11+.
What are the key properties of tetramethyl (6E)-7,12-dimethyltrideca-6,11-dien-1-yne-3,3,8,8-tetracarboxylate?
tetramethyl (6E)-7,12-dimethyltrideca-6,11-dien-1-yne-3,3,8,8-tetracarboxylate has a molecular weight of 436.50 g/mol, XLogP of 2.76, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (6E)-7,12-dimethyltrideca-6,11-dien-1-yne-3,3,8,8-tetracarboxylate is sourced from PubChem (CID 135071656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).