4-[(3E,7Z)-3-fluoro-9-hydroxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-ol

C18H19FO2 — CID 144896570

IUPAC4-[(3E,7Z)-3-fluoro-9-hydroxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-ol
SMILESC=C(O)/C=C\C(=C)C(=C)/C=C(/F)C(=C)C1=CC=C(O)CC1
InChIInChI=1S/C18H19FO2/c1-12(5-6-14(3)20)13(2)11-18(19)15(4)16-7-9-17(21)10-8-16/h5-7,9,11,20-21H,1-4,8,10H2/b6-5-,18-11+
InChIKeyNIFGVIGIGSTGCL-KXXVGUNTSA-N
MW286.35 g/mol
LogP5.30
Rot. Bonds6

About 4-[(3E,7Z)-3-fluoro-9-hydroxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-ol

4-[(3E,7Z)-3-fluoro-9-hydroxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-ol (PubChem CID 144896570) has the molecular formula C18H19FO2 and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-[(3E,7Z)-3-fluoro-9-hydroxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name4-[(3E,7Z)-3-fluoro-9-hydroxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-ol
PubChem CID144896570
Molecular FormulaC18H19FO2
Molecular Weight286.35 g/mol
Exact Mass286.14
IUPAC Name4-[(3E,7Z)-3-fluoro-9-hydroxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-ol
SMILESC=C(O)/C=C\C(=C)C(=C)/C=C(/F)C(=C)C1=CC=C(O)CC1
InChIInChI=1S/C18H19FO2/c1-12(5-6-14(3)20)13(2)11-18(19)15(4)16-7-9-17(21)10-8-16/h5-7,9,11,20-21H,1-4,8,10H2/b6-5-,18-11+
InChIKeyNIFGVIGIGSTGCL-KXXVGUNTSA-N
XLogP5.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.35
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-ethylidene-3,4-difluoro-2-[(E)-prop-1-enyl]cyclopenten-1-ol
CID 141999052
[(3Z)-5-[2-hydroxy-4-(4-hydroxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]hexa-1,3,5-trien-2-yl] hypofluorite
CID 144772101
4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
CID 144896561
(3Z)-5-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol
CID 144902473
3-fluoro-4-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
CID 144980609
2-fluoro-4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
CID 145097174
(3E,7E)-9-cyclohexa-1,3-dien-1-yl-3,7-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol
CID 145126370
2,6-Bis(prop-2-enyl)cyclohexa-1,5-dien-1-ol
CID 22151679
4-Propan-2-ylidene-5,6-bis(prop-2-enyl)cyclohexa-1,5-dien-1-ol
CID 66734023
6-Butyl-4-butylidene-5-methylcyclohexa-1,5-dien-1-ol
CID 67251524
4-Methylidene-5,6-bis(prop-2-enyl)cyclohexa-1,5-dien-1-ol
CID 67296525
4,6-Dimethylidenecyclohexen-1-ol
CID 69941541

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,7Z)-3-fluoro-9-hydroxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-ol?
The IUPAC name of 4-[(3E,7Z)-3-fluoro-9-hydroxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-ol (CID 144896570) is 4-[(3E,7Z)-3-fluoro-9-hydroxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 4-[(3E,7Z)-3-fluoro-9-hydroxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-ol?
The canonical SMILES for 4-[(3E,7Z)-3-fluoro-9-hydroxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-ol is C=C(O)/C=C\C(=C)C(=C)/C=C(/F)C(=C)C1=CC=C(O)CC1.
What is the InChIKey of 4-[(3E,7Z)-3-fluoro-9-hydroxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-ol?
The InChIKey is NIFGVIGIGSTGCL-KXXVGUNTSA-N. The full InChI is InChI=1S/C18H19FO2/c1-12(5-6-14(3)20)13(2)11-18(19)15(4)16-7-9-17(21)10-8-16/h5-7,9,11,20-21H,1-4,8,10H2/b6-5-,18-11+.
What are the key properties of 4-[(3E,7Z)-3-fluoro-9-hydroxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-ol?
4-[(3E,7Z)-3-fluoro-9-hydroxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-ol has a molecular weight of 286.35 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,7Z)-3-fluoro-9-hydroxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 144896570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).