(E,4S,11R)-4,11-dihydroxydodec-2-enoic acid

C12H22O4 — CID 122186343

IUPAC(E,4S,11R)-4,11-dihydroxydodec-2-enoic acid
SMILESC[C@@H](O)CCCCCC[C@H](O)/C=C/C(=O)O
InChIInChI=1S/C12H22O4/c1-10(13)6-4-2-3-5-7-11(14)8-9-12(15)16/h8-11,13-14H,2-7H2,1H3,(H,15,16)/b9-8+/t10-,11+/m1/s1
InChIKeyNNXXCBGYPOEXLL-OJLMFNQTSA-N
MW230.30 g/mol
LogP1.71
Rot. Bonds9

About (E,4S,11R)-4,11-dihydroxydodec-2-enoic acid

(E,4S,11R)-4,11-dihydroxydodec-2-enoic acid (PubChem CID 122186343) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (E,4S,11R)-4,11-dihydroxydodec-2-enoic acid.

Molecular Properties

Compound Name(E,4S,11R)-4,11-dihydroxydodec-2-enoic acid
PubChem CID122186343
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(E,4S,11R)-4,11-dihydroxydodec-2-enoic acid
SMILESC[C@@H](O)CCCCCC[C@H](O)/C=C/C(=O)O
InChIInChI=1S/C12H22O4/c1-10(13)6-4-2-3-5-7-11(14)8-9-12(15)16/h8-11,13-14H,2-7H2,1H3,(H,15,16)/b9-8+/t10-,11+/m1/s1
InChIKeyNNXXCBGYPOEXLL-OJLMFNQTSA-N
XLogP1.71
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4S,11R)-4,11-dihydroxydodec-2-enoic acid?
The IUPAC name of (E,4S,11R)-4,11-dihydroxydodec-2-enoic acid (CID 122186343) is (E,4S,11R)-4,11-dihydroxydodec-2-enoic acid.
What is the SMILES notation for (E,4S,11R)-4,11-dihydroxydodec-2-enoic acid?
The canonical SMILES for (E,4S,11R)-4,11-dihydroxydodec-2-enoic acid is C[C@@H](O)CCCCCC[C@H](O)/C=C/C(=O)O.
What is the InChIKey of (E,4S,11R)-4,11-dihydroxydodec-2-enoic acid?
The InChIKey is NNXXCBGYPOEXLL-OJLMFNQTSA-N. The full InChI is InChI=1S/C12H22O4/c1-10(13)6-4-2-3-5-7-11(14)8-9-12(15)16/h8-11,13-14H,2-7H2,1H3,(H,15,16)/b9-8+/t10-,11+/m1/s1.
What are the key properties of (E,4S,11R)-4,11-dihydroxydodec-2-enoic acid?
(E,4S,11R)-4,11-dihydroxydodec-2-enoic acid has a molecular weight of 230.30 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,11R)-4,11-dihydroxydodec-2-enoic acid is sourced from PubChem (CID 122186343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).