trimethyl (3S,4S)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylate

C20H34O7 — CID 57333877

IUPACtrimethyl (3S,4S)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylate
SMILESC=CCCCCCCCC[C@H](C(=O)OC)[C@@](O)(CCC(=O)OC)C(=O)OC
InChIInChI=1S/C20H34O7/c1-5-6-7-8-9-10-11-12-13-16(18(22)26-3)20(24,19(23)27-4)15-14-17(21)25-2/h5,16,24H,1,6-15H2,2-4H3/t16-,20+/m1/s1
InChIKeyPYMFODJLNHATSF-UZLBHIALSA-N
MW386.49 g/mol
LogP2.94
Rot. Bonds15

About trimethyl (3S,4S)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylate

trimethyl (3S,4S)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylate (PubChem CID 57333877) has the molecular formula C20H34O7 and a molecular weight of 386.49 g/mol. Its IUPAC name is trimethyl (3S,4S)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (3S,4S)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylate
PubChem CID57333877
Molecular FormulaC20H34O7
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Nametrimethyl (3S,4S)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylate
SMILESC=CCCCCCCCC[C@H](C(=O)OC)[C@@](O)(CCC(=O)OC)C(=O)OC
InChIInChI=1S/C20H34O7/c1-5-6-7-8-9-10-11-12-13-16(18(22)26-3)20(24,19(23)27-4)15-14-17(21)25-2/h5,16,24H,1,6-15H2,2-4H3/t16-,20+/m1/s1
InChIKeyPYMFODJLNHATSF-UZLBHIALSA-N
XLogP2.94
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-tert-butylnon-8-enoate
CID 160706565
methyl (2R)-2-methylnon-8-enoate
CID 58289580
methyl 2-(dimethylamino)non-8-enoate
CID 58307946
dimethyl octadec-9-enedioate;methyl dec-9-enoate
CID 159471002
(3S,4R)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylic acid
CID 99927051
methyl 3-methyltetradec-13-enoate
CID 22752955
methyl (3R)-3-methyltridec-12-enoate
CID 52912715
methyl (2S,3S)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate
CID 134887141
methyl 2-fluoro-2-methylnon-8-enoate
CID 146260741
2-methoxycarbonyl-2-methylnon-8-enoic acid
CID 107010769
methyl (5E)-undeca-5,10-dienoate
CID 102118350
iodo 2-methyldec-9-enoate
CID 87697423

Frequently Asked Questions

What is the IUPAC name of trimethyl (3S,4S)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylate?
The IUPAC name of trimethyl (3S,4S)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylate (CID 57333877) is trimethyl (3S,4S)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylate.
What is the SMILES notation for trimethyl (3S,4S)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylate?
The canonical SMILES for trimethyl (3S,4S)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylate is C=CCCCCCCCC[C@H](C(=O)OC)[C@@](O)(CCC(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (3S,4S)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylate?
The InChIKey is PYMFODJLNHATSF-UZLBHIALSA-N. The full InChI is InChI=1S/C20H34O7/c1-5-6-7-8-9-10-11-12-13-16(18(22)26-3)20(24,19(23)27-4)15-14-17(21)25-2/h5,16,24H,1,6-15H2,2-4H3/t16-,20+/m1/s1.
What are the key properties of trimethyl (3S,4S)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylate?
trimethyl (3S,4S)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylate has a molecular weight of 386.49 g/mol, XLogP of 2.94, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (3S,4S)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylate is sourced from PubChem (CID 57333877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).