(5E,9E)-12-(3-methoxyphenyl)-5,6,9-trimethyldodeca-5,9-dienoic acid

C22H32O3 — CID 68505703

IUPAC(5E,9E)-12-(3-methoxyphenyl)-5,6,9-trimethyldodeca-5,9-dienoic acid
SMILESCOc1cccc(CC/C=C(\C)CC/C(C)=C(\C)CCCC(=O)O)c1
InChIInChI=1S/C22H32O3/c1-17(8-5-10-20-11-7-12-21(16-20)25-4)14-15-19(3)18(2)9-6-13-22(23)24/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3,(H,23,24)/b17-8+,19-18+
InChIKeyWHAZXKPDLIYUMV-BTOTXDRHSA-N
MW344.50 g/mol
LogP5.95
Rot. Bonds11

About (5E,9E)-12-(3-methoxyphenyl)-5,6,9-trimethyldodeca-5,9-dienoic acid

(5E,9E)-12-(3-methoxyphenyl)-5,6,9-trimethyldodeca-5,9-dienoic acid (PubChem CID 68505703) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (5E,9E)-12-(3-methoxyphenyl)-5,6,9-trimethyldodeca-5,9-dienoic acid.

Molecular Properties

Compound Name(5E,9E)-12-(3-methoxyphenyl)-5,6,9-trimethyldodeca-5,9-dienoic acid
PubChem CID68505703
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(5E,9E)-12-(3-methoxyphenyl)-5,6,9-trimethyldodeca-5,9-dienoic acid
SMILESCOc1cccc(CC/C=C(\C)CC/C(C)=C(\C)CCCC(=O)O)c1
InChIInChI=1S/C22H32O3/c1-17(8-5-10-20-11-7-12-21(16-20)25-4)14-15-19(3)18(2)9-6-13-22(23)24/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3,(H,23,24)/b17-8+,19-18+
InChIKeyWHAZXKPDLIYUMV-BTOTXDRHSA-N
XLogP5.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 68508341
5-(3-methoxyphenyl)-2-oxopentanoic acid
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4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
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1-methoxy-3-(5-methylhex-4-enyl)benzene
CID 143093894
5-[[2-(3-methoxyphenyl)acetyl]amino]pentanoic acid
CID 62033755
1-(4-methyloct-3-enyl)-3-pentoxybenzene
CID 123683670
tripotassium;tris((E)-8-(3-methoxyphenyl)-6-methyl-1-phosphonooct-5-ene-1-sulfonate)
CID 139646118
5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid
CID 61417598
4-(3-methoxyphenyl)butanal
CID 10821200
3-[3-(3-methoxyphenyl)propanoyl-methylamino]propanoic acid
CID 60989775
4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride
CID 170649983
6-[3-[2-(3-methoxyphenyl)ethylsulfonylamino]cyclohex-2-en-1-yl]hex-5-enoic acid
CID 57151792

Frequently Asked Questions

What is the IUPAC name of (5E,9E)-12-(3-methoxyphenyl)-5,6,9-trimethyldodeca-5,9-dienoic acid?
The IUPAC name of (5E,9E)-12-(3-methoxyphenyl)-5,6,9-trimethyldodeca-5,9-dienoic acid (CID 68505703) is (5E,9E)-12-(3-methoxyphenyl)-5,6,9-trimethyldodeca-5,9-dienoic acid.
What is the SMILES notation for (5E,9E)-12-(3-methoxyphenyl)-5,6,9-trimethyldodeca-5,9-dienoic acid?
The canonical SMILES for (5E,9E)-12-(3-methoxyphenyl)-5,6,9-trimethyldodeca-5,9-dienoic acid is COc1cccc(CC/C=C(\C)CC/C(C)=C(\C)CCCC(=O)O)c1.
What is the InChIKey of (5E,9E)-12-(3-methoxyphenyl)-5,6,9-trimethyldodeca-5,9-dienoic acid?
The InChIKey is WHAZXKPDLIYUMV-BTOTXDRHSA-N. The full InChI is InChI=1S/C22H32O3/c1-17(8-5-10-20-11-7-12-21(16-20)25-4)14-15-19(3)18(2)9-6-13-22(23)24/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3,(H,23,24)/b17-8+,19-18+.
What are the key properties of (5E,9E)-12-(3-methoxyphenyl)-5,6,9-trimethyldodeca-5,9-dienoic acid?
(5E,9E)-12-(3-methoxyphenyl)-5,6,9-trimethyldodeca-5,9-dienoic acid has a molecular weight of 344.50 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-12-(3-methoxyphenyl)-5,6,9-trimethyldodeca-5,9-dienoic acid is sourced from PubChem (CID 68505703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).