(E,3R,4R,6R,10S)-4,6,10-triethyl-3,6-dihydroxy-8-methyltetradec-7-enoic acid

C21H40O4 — CID 162930736

IUPAC(E,3R,4R,6R,10S)-4,6,10-triethyl-3,6-dihydroxy-8-methyltetradec-7-enoic acid
SMILESCCCC[C@H](CC)C/C(C)=C/[C@@](O)(CC)C[C@@H](CC)[C@H](O)CC(=O)O
InChIInChI=1S/C21H40O4/c1-6-10-11-17(7-2)12-16(5)14-21(25,9-4)15-18(8-3)19(22)13-20(23)24/h14,17-19,22,25H,6-13,15H2,1-5H3,(H,23,24)/b16-14+/t17-,18+,19+,21-/m0/s1
InChIKeyIKTPWVGSUROYSG-PTTLPDHWSA-N
MW356.55 g/mol
LogP4.93
Rot. Bonds14

About (E,3R,4R,6R,10S)-4,6,10-triethyl-3,6-dihydroxy-8-methyltetradec-7-enoic acid

(E,3R,4R,6R,10S)-4,6,10-triethyl-3,6-dihydroxy-8-methyltetradec-7-enoic acid (PubChem CID 162930736) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is (E,3R,4R,6R,10S)-4,6,10-triethyl-3,6-dihydroxy-8-methyltetradec-7-enoic acid.

Molecular Properties

Compound Name(E,3R,4R,6R,10S)-4,6,10-triethyl-3,6-dihydroxy-8-methyltetradec-7-enoic acid
PubChem CID162930736
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name(E,3R,4R,6R,10S)-4,6,10-triethyl-3,6-dihydroxy-8-methyltetradec-7-enoic acid
SMILESCCCC[C@H](CC)C/C(C)=C/[C@@](O)(CC)C[C@@H](CC)[C@H](O)CC(=O)O
InChIInChI=1S/C21H40O4/c1-6-10-11-17(7-2)12-16(5)14-21(25,9-4)15-18(8-3)19(22)13-20(23)24/h14,17-19,22,25H,6-13,15H2,1-5H3,(H,23,24)/b16-14+/t17-,18+,19+,21-/m0/s1
InChIKeyIKTPWVGSUROYSG-PTTLPDHWSA-N
XLogP4.93
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,3R,4R,6R,10S)-4,6,10-triethyl-3,6-dihydroxy-8-methyltetradec-7-enoic acid with MolForge

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Related Compounds

Hymeglusin
CID 6440895
Auxin
CID 92772
Prostaglandin C1
CID 5280715
Plakortide N
CID 10090339
Plakortide M
CID 11724719
Zincophorin
CID 11757702
Ecraprost
CID 6917049
Ebelactone B
CID 6436821
Griseochelin
CID 6438636
(-)-Muqubilin A
CID 21600068
Methyl 2-((3S,6R)-4,6-Diethyl-6-((2S)-2-Methylhexyl)-3H-1,2-Dioxin-3-Yl)Acetate
CID 21583534
Plakortide H
CID 10044448

Frequently Asked Questions

What is the IUPAC name of (E,3R,4R,6R,10S)-4,6,10-triethyl-3,6-dihydroxy-8-methyltetradec-7-enoic acid?
The IUPAC name of (E,3R,4R,6R,10S)-4,6,10-triethyl-3,6-dihydroxy-8-methyltetradec-7-enoic acid (CID 162930736) is (E,3R,4R,6R,10S)-4,6,10-triethyl-3,6-dihydroxy-8-methyltetradec-7-enoic acid.
What is the SMILES notation for (E,3R,4R,6R,10S)-4,6,10-triethyl-3,6-dihydroxy-8-methyltetradec-7-enoic acid?
The canonical SMILES for (E,3R,4R,6R,10S)-4,6,10-triethyl-3,6-dihydroxy-8-methyltetradec-7-enoic acid is CCCC[C@H](CC)C/C(C)=C/[C@@](O)(CC)C[C@@H](CC)[C@H](O)CC(=O)O.
What is the InChIKey of (E,3R,4R,6R,10S)-4,6,10-triethyl-3,6-dihydroxy-8-methyltetradec-7-enoic acid?
The InChIKey is IKTPWVGSUROYSG-PTTLPDHWSA-N. The full InChI is InChI=1S/C21H40O4/c1-6-10-11-17(7-2)12-16(5)14-21(25,9-4)15-18(8-3)19(22)13-20(23)24/h14,17-19,22,25H,6-13,15H2,1-5H3,(H,23,24)/b16-14+/t17-,18+,19+,21-/m0/s1.
What are the key properties of (E,3R,4R,6R,10S)-4,6,10-triethyl-3,6-dihydroxy-8-methyltetradec-7-enoic acid?
(E,3R,4R,6R,10S)-4,6,10-triethyl-3,6-dihydroxy-8-methyltetradec-7-enoic acid has a molecular weight of 356.55 g/mol, XLogP of 4.93, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4R,6R,10S)-4,6,10-triethyl-3,6-dihydroxy-8-methyltetradec-7-enoic acid is sourced from PubChem (CID 162930736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).