(2E,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid

C20H32O3 — CID 11186287

IUPAC(2E,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
SMILESCC(C)=CCC/C(=C\CC/C(C)=C/CC/C(C)=C/CO)C(=O)O
InChIInChI=1S/C20H32O3/c1-16(2)8-5-12-19(20(22)23)13-7-11-17(3)9-6-10-18(4)14-15-21/h8-9,13-14,21H,5-7,10-12,15H2,1-4H3,(H,22,23)/b17-9+,18-14+,19-13+
InChIKeyUSXGDFAHMRCBBX-PFZXPCEQSA-N
MW320.47 g/mol
LogP5.19
Rot. Bonds11

About (2E,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid

(2E,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid (PubChem CID 11186287) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (2E,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid.

Molecular Properties

Compound Name(2E,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
PubChem CID11186287
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(2E,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
SMILESCC(C)=CCC/C(=C\CC/C(C)=C/CC/C(C)=C/CO)C(=O)O
InChIInChI=1S/C20H32O3/c1-16(2)8-5-12-19(20(22)23)13-7-11-17(3)9-6-10-18(4)14-15-21/h8-9,13-14,21H,5-7,10-12,15H2,1-4H3,(H,22,23)/b17-9+,18-14+,19-13+
InChIKeyUSXGDFAHMRCBBX-PFZXPCEQSA-N
XLogP5.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.19
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'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid?
The IUPAC name of (2E,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid (CID 11186287) is (2E,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid.
What is the SMILES notation for (2E,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid?
The canonical SMILES for (2E,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid is CC(C)=CCC/C(=C\CC/C(C)=C/CC/C(C)=C/CO)C(=O)O.
What is the InChIKey of (2E,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid?
The InChIKey is USXGDFAHMRCBBX-PFZXPCEQSA-N. The full InChI is InChI=1S/C20H32O3/c1-16(2)8-5-12-19(20(22)23)13-7-11-17(3)9-6-10-18(4)14-15-21/h8-9,13-14,21H,5-7,10-12,15H2,1-4H3,(H,22,23)/b17-9+,18-14+,19-13+.
What are the key properties of (2E,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid?
(2E,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid has a molecular weight of 320.47 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid is sourced from PubChem (CID 11186287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).