(3Z,7E,11Z)-7-fluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-3-(2-prop-2-enoxyethyl)octadeca-1,3,7,11-tetraen-2-ol

C30H41FO2 — CID 145122797

About (3Z,7E,11Z)-7-fluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-3-(2-prop-2-enoxyethyl)octadeca-1,3,7,11-tetraen-2-ol

(3Z,7E,11Z)-7-fluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-3-(2-prop-2-enoxyethyl)octadeca-1,3,7,11-tetraen-2-ol (PubChem CID 145122797) has the molecular formula C30H41FO2 and a molecular weight of 452.65 g/mol. Its IUPAC name is (3Z,7E,11Z)-7-fluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-3-(2-prop-2-enoxyethyl)octadeca-1,3,7,11-tetraen-2-ol.

Molecular Properties

• Compound Name: (3Z,7E,11Z)-7-fluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-3-(2-prop-2-enoxyethyl)octadeca-1,3,7,11-tetraen-2-ol
• PubChem CID: 145122797
• Molecular Formula: C30H41FO2
• Molecular Weight: 452.65 g/mol
• Exact Mass: 452.31
• IUPAC Name: (3Z,7E,11Z)-7-fluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-3-(2-prop-2-enoxyethyl)octadeca-1,3,7,11-tetraen-2-ol
• SMILES: C=CCOCC/C(=C/C(=C)C(=C)/C(F)=C\C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)C)C(=C)O
• InChI: InChI=1S/C30H41FO2/c1-11-17-33-18-16-29(28(10)32)19-26(8)27(9)30(31)20-25(7)24(6)15-14-23(5)22(4)13-12-21(2)3/h11,14-15,19-22,32H,1,5-10,12-13,16-18H2,2-4H3/b15-14-,29-19-,30-20+
• InChIKey: JGAMUIPIVBTOLD-CQHZBCTESA-N
• XLogP: 8.84
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.65
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,7E,11Z)-7-fluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-3-(2-prop-2-enoxyethyl)octadeca-1,3,7,11-tetraen-2-ol?

The IUPAC name of (3Z,7E,11Z)-7-fluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-3-(2-prop-2-enoxyethyl)octadeca-1,3,7,11-tetraen-2-ol (CID 145122797) is (3Z,7E,11Z)-7-fluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-3-(2-prop-2-enoxyethyl)octadeca-1,3,7,11-tetraen-2-ol.

What is the SMILES notation for (3Z,7E,11Z)-7-fluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-3-(2-prop-2-enoxyethyl)octadeca-1,3,7,11-tetraen-2-ol?

The canonical SMILES for (3Z,7E,11Z)-7-fluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-3-(2-prop-2-enoxyethyl)octadeca-1,3,7,11-tetraen-2-ol is C=CCOCC/C(=C/C(=C)C(=C)/C(F)=C\C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)C)C(=C)O.

What is the InChIKey of (3Z,7E,11Z)-7-fluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-3-(2-prop-2-enoxyethyl)octadeca-1,3,7,11-tetraen-2-ol?

The InChIKey is JGAMUIPIVBTOLD-CQHZBCTESA-N. The full InChI is InChI=1S/C30H41FO2/c1-11-17-33-18-16-29(28(10)32)19-26(8)27(9)30(31)20-25(7)24(6)15-14-23(5)22(4)13-12-21(2)3/h11,14-15,19-22,32H,1,5-10,12-13,16-18H2,2-4H3/b15-14-,29-19-,30-20+.

What are the key properties of (3Z,7E,11Z)-7-fluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-3-(2-prop-2-enoxyethyl)octadeca-1,3,7,11-tetraen-2-ol?

(3Z,7E,11Z)-7-fluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-3-(2-prop-2-enoxyethyl)octadeca-1,3,7,11-tetraen-2-ol has a molecular weight of 452.65 g/mol, XLogP of 8.84, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,7E,11Z)-7-fluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-3-(2-prop-2-enoxyethyl)octadeca-1,3,7,11-tetraen-2-ol is sourced from PubChem (CID 145122797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).