(2E,4E,6E)-10-hydroxy-3,7,11-trimethyldodeca-2,4,6,11-tetraenoic acid

C15H22O3 — CID 21242366

IUPAC(2E,4E,6E)-10-hydroxy-3,7,11-trimethyldodeca-2,4,6,11-tetraenoic acid
SMILESC=C(C)C(O)CC/C(C)=C/C=C/C(C)=C/C(=O)O
InChIInChI=1S/C15H22O3/c1-11(2)14(16)9-8-12(3)6-5-7-13(4)10-15(17)18/h5-7,10,14,16H,1,8-9H2,2-4H3,(H,17,18)/b7-5+,12-6+,13-10+
InChIKeyUCYUGMMKRQKFCE-SOYAUXHKSA-N
MW250.34 g/mol
LogP3.24
Rot. Bonds7

About (2E,4E,6E)-10-hydroxy-3,7,11-trimethyldodeca-2,4,6,11-tetraenoic acid

(2E,4E,6E)-10-hydroxy-3,7,11-trimethyldodeca-2,4,6,11-tetraenoic acid (PubChem CID 21242366) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2E,4E,6E)-10-hydroxy-3,7,11-trimethyldodeca-2,4,6,11-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-10-hydroxy-3,7,11-trimethyldodeca-2,4,6,11-tetraenoic acid
PubChem CID21242366
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2E,4E,6E)-10-hydroxy-3,7,11-trimethyldodeca-2,4,6,11-tetraenoic acid
SMILESC=C(C)C(O)CC/C(C)=C/C=C/C(C)=C/C(=O)O
InChIInChI=1S/C15H22O3/c1-11(2)14(16)9-8-12(3)6-5-7-13(4)10-15(17)18/h5-7,10,14,16H,1,8-9H2,2-4H3,(H,17,18)/b7-5+,12-6+,13-10+
InChIKeyUCYUGMMKRQKFCE-SOYAUXHKSA-N
XLogP3.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-10-hydroxy-3,7,11-trimethyldodeca-2,4,6,11-tetraenoic acid?
The IUPAC name of (2E,4E,6E)-10-hydroxy-3,7,11-trimethyldodeca-2,4,6,11-tetraenoic acid (CID 21242366) is (2E,4E,6E)-10-hydroxy-3,7,11-trimethyldodeca-2,4,6,11-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E)-10-hydroxy-3,7,11-trimethyldodeca-2,4,6,11-tetraenoic acid?
The canonical SMILES for (2E,4E,6E)-10-hydroxy-3,7,11-trimethyldodeca-2,4,6,11-tetraenoic acid is C=C(C)C(O)CC/C(C)=C/C=C/C(C)=C/C(=O)O.
What is the InChIKey of (2E,4E,6E)-10-hydroxy-3,7,11-trimethyldodeca-2,4,6,11-tetraenoic acid?
The InChIKey is UCYUGMMKRQKFCE-SOYAUXHKSA-N. The full InChI is InChI=1S/C15H22O3/c1-11(2)14(16)9-8-12(3)6-5-7-13(4)10-15(17)18/h5-7,10,14,16H,1,8-9H2,2-4H3,(H,17,18)/b7-5+,12-6+,13-10+.
What are the key properties of (2E,4E,6E)-10-hydroxy-3,7,11-trimethyldodeca-2,4,6,11-tetraenoic acid?
(2E,4E,6E)-10-hydroxy-3,7,11-trimethyldodeca-2,4,6,11-tetraenoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-10-hydroxy-3,7,11-trimethyldodeca-2,4,6,11-tetraenoic acid is sourced from PubChem (CID 21242366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).