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

C20H32O3 — CID 72761683

IUPAC12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
SMILESCC(C)=CCCC(=CCCC(C)=CCCC(C)=CCO)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)
InChIKeyUSXGDFAHMRCBBX-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.19
Rot. Bonds11

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

12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid (PubChem CID 72761683) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid.

Molecular Properties

Compound Name12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
PubChem CID72761683
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
SMILESCC(C)=CCCC(=CCCC(C)=CCCC(C)=CCO)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)
InChIKeyUSXGDFAHMRCBBX-UHFFFAOYSA-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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Related Compounds

2-propyl-2-pentenoic acid, (E)-
CID 6437068
(2Z,6E,10E)-6,10-dimethyl-12-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
CID 9802458
schizostatin E
CID 9862523
Foliamenthoic acid
CID 12681385
2-Ethyl-2-hexenoic acid
CID 54127227
2-Propyl-2-pentenoic acid
CID 104893
Sargaquinoic acid
CID 101145056
Chabrolobenzoquinone E
CID 5326350
(E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
CID 24799148
(E,E,E)-7-carboxy-3,11,15-trimethyl-2,6,10,14-hexadecatetraen-1-ol
CID 12084974
(Z)-2-propylpent-2-enoic acid
CID 6439659
(Z)-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]but-2-enedioic acid
CID 10315594

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid?
The IUPAC name of 12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid (CID 72761683) is 12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid.
What is the SMILES notation for 12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid?
The canonical SMILES for 12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid is CC(C)=CCCC(=CCCC(C)=CCCC(C)=CCO)C(=O)O.
What is the InChIKey of 12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid?
The InChIKey is USXGDFAHMRCBBX-UHFFFAOYSA-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).
What are the key properties of 12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid?
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 12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid is sourced from PubChem (CID 72761683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).