methyl (E,3R,4S,10S)-4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate

C20H36O4 — CID 162907800

IUPACmethyl (E,3R,4S,10S)-4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate
SMILESCCCC[C@H](CC)CC(=O)/C=C(\C)C[C@H](CC)[C@H](O)CC(=O)OC
InChIInChI=1S/C20H36O4/c1-6-9-10-16(7-2)13-18(21)12-15(4)11-17(8-3)19(22)14-20(23)24-5/h12,16-17,19,22H,6-11,13-14H2,1-5H3/b15-12+/t16-,17-,19+/m0/s1
InChIKeySZCLBXFHUKXOSA-YDRBQJQASA-N
MW340.50 g/mol
LogP4.45
Rot. Bonds13

About methyl (E,3R,4S,10S)-4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate

methyl (E,3R,4S,10S)-4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate (PubChem CID 162907800) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is methyl (E,3R,4S,10S)-4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate.

Molecular Properties

Compound Namemethyl (E,3R,4S,10S)-4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate
PubChem CID162907800
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namemethyl (E,3R,4S,10S)-4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate
SMILESCCCC[C@H](CC)CC(=O)/C=C(\C)C[C@H](CC)[C@H](O)CC(=O)OC
InChIInChI=1S/C20H36O4/c1-6-9-10-16(7-2)13-18(21)12-15(4)11-17(8-3)19(22)14-20(23)24-5/h12,16-17,19,22H,6-11,13-14H2,1-5H3/b15-12+/t16-,17-,19+/m0/s1
InChIKeySZCLBXFHUKXOSA-YDRBQJQASA-N
XLogP4.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,3R,4S,10S)-4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate?
The IUPAC name of methyl (E,3R,4S,10S)-4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate (CID 162907800) is methyl (E,3R,4S,10S)-4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate.
What is the SMILES notation for methyl (E,3R,4S,10S)-4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate?
The canonical SMILES for methyl (E,3R,4S,10S)-4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate is CCCC[C@H](CC)CC(=O)/C=C(\C)C[C@H](CC)[C@H](O)CC(=O)OC.
What is the InChIKey of methyl (E,3R,4S,10S)-4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate?
The InChIKey is SZCLBXFHUKXOSA-YDRBQJQASA-N. The full InChI is InChI=1S/C20H36O4/c1-6-9-10-16(7-2)13-18(21)12-15(4)11-17(8-3)19(22)14-20(23)24-5/h12,16-17,19,22H,6-11,13-14H2,1-5H3/b15-12+/t16-,17-,19+/m0/s1.
What are the key properties of methyl (E,3R,4S,10S)-4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate?
methyl (E,3R,4S,10S)-4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate has a molecular weight of 340.50 g/mol, XLogP of 4.45, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3R,4S,10S)-4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradec-6-enoate is sourced from PubChem (CID 162907800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).