9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoic acid

C20H25ClO3 — CID 54132776

IUPAC9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoic acid
SMILESCOc1cc(C)c(C=CC(C)=CCCC(C)=CC(=O)O)c(C)c1Cl
InChIInChI=1S/C20H25ClO3/c1-13(7-6-8-14(2)11-19(22)23)9-10-17-15(3)12-18(24-5)20(21)16(17)4/h7,9-12H,6,8H2,1-5H3,(H,22,23)
InChIKeyNVNFBMPVYGVKHE-UHFFFAOYSA-N
MW348.87 g/mol
LogP5.74
Rot. Bonds7

About 9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoic acid

9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoic acid (PubChem CID 54132776) has the molecular formula C20H25ClO3 and a molecular weight of 348.87 g/mol. Its IUPAC name is 9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoic acid.

Molecular Properties

Compound Name9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoic acid
PubChem CID54132776
Molecular FormulaC20H25ClO3
Molecular Weight348.87 g/mol
Exact Mass348.15
IUPAC Name9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoic acid
SMILESCOc1cc(C)c(C=CC(C)=CCCC(C)=CC(=O)O)c(C)c1Cl
InChIInChI=1S/C20H25ClO3/c1-13(7-6-8-14(2)11-19(22)23)9-10-17-15(3)12-18(24-5)20(21)16(17)4/h7,9-12H,6,8H2,1-5H3,(H,22,23)
InChIKeyNVNFBMPVYGVKHE-UHFFFAOYSA-N
XLogP5.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.87
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chloro-2,4,6-trimethylphenyl)-3-methylpenta-2,4-dienoic acid
CID 173458638
(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 6438591
7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54388064
(2E,4E,6Z,8E)-6-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 88735385
9-(3-methoxy-2,4,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 54420774
5-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,6,7-trimethylnona-2,4,6,8-tetraenoic acid
CID 54269110
[3,7-dimethyl-9-(2,4,6-trimethyl-3-nitrophenyl)nona-2,6,8-trienyl] acetate
CID 54328620
lithium (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 23701574
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate
CID 6507142
1-methoxy-4-[(1Z,3Z,5Z,7Z)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,3,5-trimethylbenzene
CID 6440209
ethyl 9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54111785
ethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 162309612

Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoic acid?
The IUPAC name of 9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoic acid (CID 54132776) is 9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoic acid.
What is the SMILES notation for 9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoic acid?
The canonical SMILES for 9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoic acid is COc1cc(C)c(C=CC(C)=CCCC(C)=CC(=O)O)c(C)c1Cl.
What is the InChIKey of 9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoic acid?
The InChIKey is NVNFBMPVYGVKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClO3/c1-13(7-6-8-14(2)11-19(22)23)9-10-17-15(3)12-18(24-5)20(21)16(17)4/h7,9-12H,6,8H2,1-5H3,(H,22,23).
What are the key properties of 9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoic acid?
9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoic acid has a molecular weight of 348.87 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoic acid is sourced from PubChem (CID 54132776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).