2-fluoro-3-[(1Z,3Z,5Z,7E,11Z)-8-[(3E,5Z,7E,9Z)-7-methoxyundeca-1,3,5,7,9-pentaen-3-yl]cyclododeca-1,3,5,7,9,11-hexaen-1-yl]propanoic acid

C27H29FO3 — CID 163593733

IUPAC2-fluoro-3-[(1Z,3Z,5Z,7E,11Z)-8-[(3E,5Z,7E,9Z)-7-methoxyundeca-1,3,5,7,9-pentaen-3-yl]cyclododeca-1,3,5,7,9,11-hexaen-1-yl]propanoic acid
SMILESC=CC(=C\C=C/C(=C\C=C/C)OC)/C1=C/C=C\C=C/C=C(CC(F)C(=O)O)\C=C/C=C1
InChIInChI=1S/C27H29FO3/c1-4-6-19-25(31-3)20-13-18-23(5-2)24-16-10-8-7-9-14-22(15-11-12-17-24)21-26(28)27(29)30/h4-20,26H,2,21H2,1,3H3,(H,29,30)/b6-4-,8-7-,9-7-,10-8-,12-11?,14-9-,15-11-,16-10-,17-12?,20-13-,22-14+,22-15+,23-18+,24-16+,24-17?,25-19+
InChIKeyGRROVGCKXWAYLH-IQTSDQAVSA-N
MW420.52 g/mol
LogP6.67
Rot. Bonds9

About 2-fluoro-3-[(1Z,3Z,5Z,7E,11Z)-8-[(3E,5Z,7E,9Z)-7-methoxyundeca-1,3,5,7,9-pentaen-3-yl]cyclododeca-1,3,5,7,9,11-hexaen-1-yl]propanoic acid

2-fluoro-3-[(1Z,3Z,5Z,7E,11Z)-8-[(3E,5Z,7E,9Z)-7-methoxyundeca-1,3,5,7,9-pentaen-3-yl]cyclododeca-1,3,5,7,9,11-hexaen-1-yl]propanoic acid (PubChem CID 163593733) has the molecular formula C27H29FO3 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-fluoro-3-[(1Z,3Z,5Z,7E,11Z)-8-[(3E,5Z,7E,9Z)-7-methoxyundeca-1,3,5,7,9-pentaen-3-yl]cyclododeca-1,3,5,7,9,11-hexaen-1-yl]propanoic acid.

Molecular Properties

Compound Name2-fluoro-3-[(1Z,3Z,5Z,7E,11Z)-8-[(3E,5Z,7E,9Z)-7-methoxyundeca-1,3,5,7,9-pentaen-3-yl]cyclododeca-1,3,5,7,9,11-hexaen-1-yl]propanoic acid
PubChem CID163593733
Molecular FormulaC27H29FO3
Molecular Weight420.52 g/mol
Exact Mass420.21
IUPAC Name2-fluoro-3-[(1Z,3Z,5Z,7E,11Z)-8-[(3E,5Z,7E,9Z)-7-methoxyundeca-1,3,5,7,9-pentaen-3-yl]cyclododeca-1,3,5,7,9,11-hexaen-1-yl]propanoic acid
SMILESC=CC(=C\C=C/C(=C\C=C/C)OC)/C1=C/C=C\C=C/C=C(CC(F)C(=O)O)\C=C/C=C1
InChIInChI=1S/C27H29FO3/c1-4-6-19-25(31-3)20-13-18-23(5-2)24-16-10-8-7-9-14-22(15-11-12-17-24)21-26(28)27(29)30/h4-20,26H,2,21H2,1,3H3,(H,29,30)/b6-4-,8-7-,9-7-,10-8-,12-11?,14-9-,15-11-,16-10-,17-12?,20-13-,22-14+,22-15+,23-18+,24-16+,24-17?,25-19+
InChIKeyGRROVGCKXWAYLH-IQTSDQAVSA-N
XLogP6.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-fluoro-3-[(1Z,3Z,5Z,7E,11Z)-8-[(3E,5Z,7E,9Z)-7-methoxyundeca-1,3,5,7,9-pentaen-3-yl]cyclododeca-1,3,5,7,9,11-hexaen-1-yl]propanoic acid with MolForge

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Related Compounds

(Z)-4-[(Z)-3-[6-[(2Z,5E,7Z)-5-ethenyl-3-(2-ethylbut-1-enyl)-4-methylnona-2,5,7-trien-2-yl]oxy-3-fluorocyclohepta-1,3,6-trien-1-yl]oxyprop-1-enyl]-5-methylhept-4-enoic acid
CID 143036229
2-[4-(Trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]acetic acid
CID 143237790
(3E)-3-ethenyl-4-fluoro-5-methoxyhexa-3,5-dienoic acid
CID 144295313
(6Z,8E)-7-fluoro-8-methoxy-6-methylundeca-6,8,10-trienoic acid
CID 156345106
2-Methoxycyclohexa-1,3-diene-1-carboxylic acid
CID 12829801
4-(2,3-Dimethoxyprop-1-enyl)hept-4-enoic acid
CID 123416382
(4Z,6Z)-6,7-dibutoxy-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid
CID 131994890
2-(4-Methoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetic acid
CID 139765780
4-(5-Methoxycyclohepta-1,4,6-trien-1-yl)butanoic acid
CID 141858623
ethane;(5E)-5-ethenyl-6-methoxy-7-methylocta-5,7-dienoic acid
CID 141984748
methyl (4E,6Z)-4-ethenyl-5-hydroxyocta-4,6-dienoate
CID 144037317
methyl (2S,4E,6E,8E)-7-methoxy-2,4-dimethylundeca-4,6,8-trienoate
CID 144103003

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(1Z,3Z,5Z,7E,11Z)-8-[(3E,5Z,7E,9Z)-7-methoxyundeca-1,3,5,7,9-pentaen-3-yl]cyclododeca-1,3,5,7,9,11-hexaen-1-yl]propanoic acid?
The IUPAC name of 2-fluoro-3-[(1Z,3Z,5Z,7E,11Z)-8-[(3E,5Z,7E,9Z)-7-methoxyundeca-1,3,5,7,9-pentaen-3-yl]cyclododeca-1,3,5,7,9,11-hexaen-1-yl]propanoic acid (CID 163593733) is 2-fluoro-3-[(1Z,3Z,5Z,7E,11Z)-8-[(3E,5Z,7E,9Z)-7-methoxyundeca-1,3,5,7,9-pentaen-3-yl]cyclododeca-1,3,5,7,9,11-hexaen-1-yl]propanoic acid.
What is the SMILES notation for 2-fluoro-3-[(1Z,3Z,5Z,7E,11Z)-8-[(3E,5Z,7E,9Z)-7-methoxyundeca-1,3,5,7,9-pentaen-3-yl]cyclododeca-1,3,5,7,9,11-hexaen-1-yl]propanoic acid?
The canonical SMILES for 2-fluoro-3-[(1Z,3Z,5Z,7E,11Z)-8-[(3E,5Z,7E,9Z)-7-methoxyundeca-1,3,5,7,9-pentaen-3-yl]cyclododeca-1,3,5,7,9,11-hexaen-1-yl]propanoic acid is C=CC(=C\C=C/C(=C\C=C/C)OC)/C1=C/C=C\C=C/C=C(CC(F)C(=O)O)\C=C/C=C1.
What is the InChIKey of 2-fluoro-3-[(1Z,3Z,5Z,7E,11Z)-8-[(3E,5Z,7E,9Z)-7-methoxyundeca-1,3,5,7,9-pentaen-3-yl]cyclododeca-1,3,5,7,9,11-hexaen-1-yl]propanoic acid?
The InChIKey is GRROVGCKXWAYLH-IQTSDQAVSA-N. The full InChI is InChI=1S/C27H29FO3/c1-4-6-19-25(31-3)20-13-18-23(5-2)24-16-10-8-7-9-14-22(15-11-12-17-24)21-26(28)27(29)30/h4-20,26H,2,21H2,1,3H3,(H,29,30)/b6-4-,8-7-,9-7-,10-8-,12-11?,14-9-,15-11-,16-10-,17-12?,20-13-,22-14+,22-15+,23-18+,24-16+,24-17?,25-19+.
What are the key properties of 2-fluoro-3-[(1Z,3Z,5Z,7E,11Z)-8-[(3E,5Z,7E,9Z)-7-methoxyundeca-1,3,5,7,9-pentaen-3-yl]cyclododeca-1,3,5,7,9,11-hexaen-1-yl]propanoic acid?
2-fluoro-3-[(1Z,3Z,5Z,7E,11Z)-8-[(3E,5Z,7E,9Z)-7-methoxyundeca-1,3,5,7,9-pentaen-3-yl]cyclododeca-1,3,5,7,9,11-hexaen-1-yl]propanoic acid has a molecular weight of 420.52 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(1Z,3Z,5Z,7E,11Z)-8-[(3E,5Z,7E,9Z)-7-methoxyundeca-1,3,5,7,9-pentaen-3-yl]cyclododeca-1,3,5,7,9,11-hexaen-1-yl]propanoic acid is sourced from PubChem (CID 163593733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).