tetramethyl (3E,5E,11Z)-11-methylcyclotetradeca-3,5,11-triene-1,1,8,8-tetracarboxylate

C23H32O8 — CID 14021645

IUPACtetramethyl (3E,5E,11Z)-11-methylcyclotetradeca-3,5,11-triene-1,1,8,8-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C=C/C=C/CC(C(=O)OC)(C(=O)OC)CC/C(C)=C\CC1
InChIInChI=1S/C23H32O8/c1-17-11-10-15-22(18(24)28-2,19(25)29-3)13-8-6-7-9-14-23(16-12-17,20(26)30-4)21(27)31-5/h6-9,11H,10,12-16H2,1-5H3/b8-6+,9-7+,17-11-
InChIKeyRDNUWAQOLRKBFQ-WCPZEKIOSA-N
MW436.50 g/mol
LogP3.06
Rot. Bonds4

About tetramethyl (3E,5E,11Z)-11-methylcyclotetradeca-3,5,11-triene-1,1,8,8-tetracarboxylate

tetramethyl (3E,5E,11Z)-11-methylcyclotetradeca-3,5,11-triene-1,1,8,8-tetracarboxylate (PubChem CID 14021645) has the molecular formula C23H32O8 and a molecular weight of 436.50 g/mol. Its IUPAC name is tetramethyl (3E,5E,11Z)-11-methylcyclotetradeca-3,5,11-triene-1,1,8,8-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (3E,5E,11Z)-11-methylcyclotetradeca-3,5,11-triene-1,1,8,8-tetracarboxylate
PubChem CID14021645
Molecular FormulaC23H32O8
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Nametetramethyl (3E,5E,11Z)-11-methylcyclotetradeca-3,5,11-triene-1,1,8,8-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C=C/C=C/CC(C(=O)OC)(C(=O)OC)CC/C(C)=C\CC1
InChIInChI=1S/C23H32O8/c1-17-11-10-15-22(18(24)28-2,19(25)29-3)13-8-6-7-9-14-23(16-12-17,20(26)30-4)21(27)31-5/h6-9,11H,10,12-16H2,1-5H3/b8-6+,9-7+,17-11-
InChIKeyRDNUWAQOLRKBFQ-WCPZEKIOSA-N
XLogP3.06
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.06
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'}

Analyze tetramethyl (3E,5E,11Z)-11-methylcyclotetradeca-3,5,11-triene-1,1,8,8-tetracarboxylate with MolForge

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Related Compounds

Diethyl 3-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 11184313
Diethyl cyclohept-3-ene-1,1-dicarboxylate
CID 86183831
Dimethyl 3-ethenyl-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10561083
diethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10890391
diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252
Diethyl 4-ethenyl-5-methyl-3-methylidenecyclohept-4-ene-1,1-dicarboxylate
CID 11709095
Diethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
CID 14140229
Dimethyl 3-methyl-4-methylidenecyclopent-2-ene-1,1-dicarboxylate
CID 21670622
diethyl 3-[(E)-2-methylhex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101198579
Diethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate
CID 101198581
diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101198583
Diethyl 3-ethenylcyclopent-3-ene-1,1-dicarboxylate
CID 15827924

Frequently Asked Questions

What is the IUPAC name of tetramethyl (3E,5E,11Z)-11-methylcyclotetradeca-3,5,11-triene-1,1,8,8-tetracarboxylate?
The IUPAC name of tetramethyl (3E,5E,11Z)-11-methylcyclotetradeca-3,5,11-triene-1,1,8,8-tetracarboxylate (CID 14021645) is tetramethyl (3E,5E,11Z)-11-methylcyclotetradeca-3,5,11-triene-1,1,8,8-tetracarboxylate.
What is the SMILES notation for tetramethyl (3E,5E,11Z)-11-methylcyclotetradeca-3,5,11-triene-1,1,8,8-tetracarboxylate?
The canonical SMILES for tetramethyl (3E,5E,11Z)-11-methylcyclotetradeca-3,5,11-triene-1,1,8,8-tetracarboxylate is COC(=O)C1(C(=O)OC)C/C=C/C=C/CC(C(=O)OC)(C(=O)OC)CC/C(C)=C\CC1.
What is the InChIKey of tetramethyl (3E,5E,11Z)-11-methylcyclotetradeca-3,5,11-triene-1,1,8,8-tetracarboxylate?
The InChIKey is RDNUWAQOLRKBFQ-WCPZEKIOSA-N. The full InChI is InChI=1S/C23H32O8/c1-17-11-10-15-22(18(24)28-2,19(25)29-3)13-8-6-7-9-14-23(16-12-17,20(26)30-4)21(27)31-5/h6-9,11H,10,12-16H2,1-5H3/b8-6+,9-7+,17-11-.
What are the key properties of tetramethyl (3E,5E,11Z)-11-methylcyclotetradeca-3,5,11-triene-1,1,8,8-tetracarboxylate?
tetramethyl (3E,5E,11Z)-11-methylcyclotetradeca-3,5,11-triene-1,1,8,8-tetracarboxylate has a molecular weight of 436.50 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (3E,5E,11Z)-11-methylcyclotetradeca-3,5,11-triene-1,1,8,8-tetracarboxylate is sourced from PubChem (CID 14021645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).