(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoic acid

C14H26O3 — CID 138968147

IUPAC(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoic acid
SMILESCCCCCCC/C=C(\C)[C@@H](O)[C@@H](C)C(=O)O
InChIInChI=1S/C14H26O3/c1-4-5-6-7-8-9-10-11(2)13(15)12(3)14(16)17/h10,12-13,15H,4-9H2,1-3H3,(H,16,17)/b11-10+/t12-,13-/m1/s1
InChIKeyXCBQJHZFUFUGOJ-HRFIDBLHSA-N
MW242.36 g/mol
LogP3.37
Rot. Bonds9

About (E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoic acid

(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoic acid (PubChem CID 138968147) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is (E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoic acid.

Molecular Properties

Compound Name(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoic acid
PubChem CID138968147
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoic acid
SMILESCCCCCCC/C=C(\C)[C@@H](O)[C@@H](C)C(=O)O
InChIInChI=1S/C14H26O3/c1-4-5-6-7-8-9-10-11(2)13(15)12(3)14(16)17/h10,12-13,15H,4-9H2,1-3H3,(H,16,17)/b11-10+/t12-,13-/m1/s1
InChIKeyXCBQJHZFUFUGOJ-HRFIDBLHSA-N
XLogP3.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Gliomacid B
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Graphostromol J
CID 146682842
(2R,3R,4E,6S,7S,8E,10S,11S,12E,14S,15R,16E,18R,20S)-3,7,11,15-tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid
CID 162920251

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoic acid?
The IUPAC name of (E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoic acid (CID 138968147) is (E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoic acid.
What is the SMILES notation for (E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoic acid?
The canonical SMILES for (E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoic acid is CCCCCCC/C=C(\C)[C@@H](O)[C@@H](C)C(=O)O.
What is the InChIKey of (E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoic acid?
The InChIKey is XCBQJHZFUFUGOJ-HRFIDBLHSA-N. The full InChI is InChI=1S/C14H26O3/c1-4-5-6-7-8-9-10-11(2)13(15)12(3)14(16)17/h10,12-13,15H,4-9H2,1-3H3,(H,16,17)/b11-10+/t12-,13-/m1/s1.
What are the key properties of (E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoic acid?
(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoic acid has a molecular weight of 242.36 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoic acid is sourced from PubChem (CID 138968147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).