3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid

C26H36O3 — CID 173400330

IUPAC3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid
SMILESCCCCCCCCCOc1cccc(C=CC(C)=CC=CC(C)=CC(=O)O)c1
InChIInChI=1S/C26H36O3/c1-4-5-6-7-8-9-10-19-29-25-16-12-15-24(21-25)18-17-22(2)13-11-14-23(3)20-26(27)28/h11-18,20-21H,4-10,19H2,1-3H3,(H,27,28)
InChIKeyOIPRYFAFIXJRDI-UHFFFAOYSA-N
MW396.57 g/mol
LogP7.36
Rot. Bonds14

About 3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid

3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid (PubChem CID 173400330) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is 3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid
PubChem CID173400330
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid
SMILESCCCCCCCCCOc1cccc(C=CC(C)=CC=CC(C)=CC(=O)O)c1
InChIInChI=1S/C26H36O3/c1-4-5-6-7-8-9-10-19-29-25-16-12-15-24(21-25)18-17-22(2)13-11-14-23(3)20-26(27)28/h11-18,20-21H,4-10,19H2,1-3H3,(H,27,28)
InChIKeyOIPRYFAFIXJRDI-UHFFFAOYSA-N
XLogP7.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
CID 77385934
propyl 3-(3-butoxyphenyl)prop-2-enoate
CID 130331772
(E)-2-methyl-3-(3-tetradecoxyphenyl)prop-2-enoic acid
CID 12636970
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(E)-3-[3-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 39102843
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221
(E)-3-(3-nonoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824748
(E)-3-(3-octadecoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824531
(E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 89063546

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid?
The IUPAC name of 3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid (CID 173400330) is 3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for 3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid?
The canonical SMILES for 3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid is CCCCCCCCCOc1cccc(C=CC(C)=CC=CC(C)=CC(=O)O)c1.
What is the InChIKey of 3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid?
The InChIKey is OIPRYFAFIXJRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O3/c1-4-5-6-7-8-9-10-19-29-25-16-12-15-24(21-25)18-17-22(2)13-11-14-23(3)20-26(27)28/h11-18,20-21H,4-10,19H2,1-3H3,(H,27,28).
What are the key properties of 3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid?
3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid has a molecular weight of 396.57 g/mol, XLogP of 7.36, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 173400330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).