(3E,7Z)-3-fluoro-5,6-dimethylidene-9-octoxydeca-1,3,7,9-tetraen-2-ol

C20H29FO2 — CID 169298065

IUPAC(3E,7Z)-3-fluoro-5,6-dimethylidene-9-octoxydeca-1,3,7,9-tetraen-2-ol
SMILESC=C(/C=C\C(=C)C(=C)/C=C(\F)C(=C)O)OCCCCCCCC
InChIInChI=1S/C20H29FO2/c1-6-7-8-9-10-11-14-23-18(4)13-12-16(2)17(3)15-20(21)19(5)22/h12-13,15,22H,2-11,14H2,1H3/b13-12-,20-15+
InChIKeyHSYYLNUDEVDVMA-LEXSWAQZSA-N
MW320.45 g/mol
LogP6.47
Rot. Bonds13

About (3E,7Z)-3-fluoro-5,6-dimethylidene-9-octoxydeca-1,3,7,9-tetraen-2-ol

(3E,7Z)-3-fluoro-5,6-dimethylidene-9-octoxydeca-1,3,7,9-tetraen-2-ol (PubChem CID 169298065) has the molecular formula C20H29FO2 and a molecular weight of 320.45 g/mol. Its IUPAC name is (3E,7Z)-3-fluoro-5,6-dimethylidene-9-octoxydeca-1,3,7,9-tetraen-2-ol.

Molecular Properties

Compound Name(3E,7Z)-3-fluoro-5,6-dimethylidene-9-octoxydeca-1,3,7,9-tetraen-2-ol
PubChem CID169298065
Molecular FormulaC20H29FO2
Molecular Weight320.45 g/mol
Exact Mass320.22
IUPAC Name(3E,7Z)-3-fluoro-5,6-dimethylidene-9-octoxydeca-1,3,7,9-tetraen-2-ol
SMILESC=C(/C=C\C(=C)C(=C)/C=C(\F)C(=C)O)OCCCCCCCC
InChIInChI=1S/C20H29FO2/c1-6-7-8-9-10-11-14-23-18(4)13-12-16(2)17(3)15-20(21)19(5)22/h12-13,15,22H,2-11,14H2,1H3/b13-12-,20-15+
InChIKeyHSYYLNUDEVDVMA-LEXSWAQZSA-N
XLogP6.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.45
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,7Z)-3-fluoro-5,6-dimethylidene-9-octoxydeca-1,3,7,9-tetraen-2-ol?
The IUPAC name of (3E,7Z)-3-fluoro-5,6-dimethylidene-9-octoxydeca-1,3,7,9-tetraen-2-ol (CID 169298065) is (3E,7Z)-3-fluoro-5,6-dimethylidene-9-octoxydeca-1,3,7,9-tetraen-2-ol.
What is the SMILES notation for (3E,7Z)-3-fluoro-5,6-dimethylidene-9-octoxydeca-1,3,7,9-tetraen-2-ol?
The canonical SMILES for (3E,7Z)-3-fluoro-5,6-dimethylidene-9-octoxydeca-1,3,7,9-tetraen-2-ol is C=C(/C=C\C(=C)C(=C)/C=C(\F)C(=C)O)OCCCCCCCC.
What is the InChIKey of (3E,7Z)-3-fluoro-5,6-dimethylidene-9-octoxydeca-1,3,7,9-tetraen-2-ol?
The InChIKey is HSYYLNUDEVDVMA-LEXSWAQZSA-N. The full InChI is InChI=1S/C20H29FO2/c1-6-7-8-9-10-11-14-23-18(4)13-12-16(2)17(3)15-20(21)19(5)22/h12-13,15,22H,2-11,14H2,1H3/b13-12-,20-15+.
What are the key properties of (3E,7Z)-3-fluoro-5,6-dimethylidene-9-octoxydeca-1,3,7,9-tetraen-2-ol?
(3E,7Z)-3-fluoro-5,6-dimethylidene-9-octoxydeca-1,3,7,9-tetraen-2-ol has a molecular weight of 320.45 g/mol, XLogP of 6.47, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7Z)-3-fluoro-5,6-dimethylidene-9-octoxydeca-1,3,7,9-tetraen-2-ol is sourced from PubChem (CID 169298065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).