(3E,7E)-3,7-difluoro-9-(4-methylcyclohexa-1,3-dien-1-yl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol

C19H20F2O — CID 145298562

IUPAC(3E,7E)-3,7-difluoro-9-(4-methylcyclohexa-1,3-dien-1-yl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol
SMILESC=C(/C=C(\F)C(=C)O)C(=C)/C(F)=C\C(=C)C1=CC=C(C)CC1
InChIInChI=1S/C19H20F2O/c1-12-6-8-17(9-7-12)14(3)11-18(20)15(4)13(2)10-19(21)16(5)22/h6,8,10-11,22H,2-5,7,9H2,1H3/b18-11+,19-10+
InChIKeyAOWGNAZLOTURIG-QZPYEDBESA-N
MW302.36 g/mol
LogP6.10
Rot. Bonds6

About (3E,7E)-3,7-difluoro-9-(4-methylcyclohexa-1,3-dien-1-yl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol

(3E,7E)-3,7-difluoro-9-(4-methylcyclohexa-1,3-dien-1-yl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol (PubChem CID 145298562) has the molecular formula C19H20F2O and a molecular weight of 302.36 g/mol. Its IUPAC name is (3E,7E)-3,7-difluoro-9-(4-methylcyclohexa-1,3-dien-1-yl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol.

Molecular Properties

Compound Name(3E,7E)-3,7-difluoro-9-(4-methylcyclohexa-1,3-dien-1-yl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol
PubChem CID145298562
Molecular FormulaC19H20F2O
Molecular Weight302.36 g/mol
Exact Mass302.15
IUPAC Name(3E,7E)-3,7-difluoro-9-(4-methylcyclohexa-1,3-dien-1-yl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol
SMILESC=C(/C=C(\F)C(=C)O)C(=C)/C(F)=C\C(=C)C1=CC=C(C)CC1
InChIInChI=1S/C19H20F2O/c1-12-6-8-17(9-7-12)14(3)11-18(20)15(4)13(2)10-19(21)16(5)22/h6,8,10-11,22H,2-5,7,9H2,1H3/b18-11+,19-10+
InChIKeyAOWGNAZLOTURIG-QZPYEDBESA-N
XLogP6.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.36
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,7E)-3,7-difluoro-9-(4-methylcyclohexa-1,3-dien-1-yl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol?
The IUPAC name of (3E,7E)-3,7-difluoro-9-(4-methylcyclohexa-1,3-dien-1-yl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol (CID 145298562) is (3E,7E)-3,7-difluoro-9-(4-methylcyclohexa-1,3-dien-1-yl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol.
What is the SMILES notation for (3E,7E)-3,7-difluoro-9-(4-methylcyclohexa-1,3-dien-1-yl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol?
The canonical SMILES for (3E,7E)-3,7-difluoro-9-(4-methylcyclohexa-1,3-dien-1-yl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol is C=C(/C=C(\F)C(=C)O)C(=C)/C(F)=C\C(=C)C1=CC=C(C)CC1.
What is the InChIKey of (3E,7E)-3,7-difluoro-9-(4-methylcyclohexa-1,3-dien-1-yl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol?
The InChIKey is AOWGNAZLOTURIG-QZPYEDBESA-N. The full InChI is InChI=1S/C19H20F2O/c1-12-6-8-17(9-7-12)14(3)11-18(20)15(4)13(2)10-19(21)16(5)22/h6,8,10-11,22H,2-5,7,9H2,1H3/b18-11+,19-10+.
What are the key properties of (3E,7E)-3,7-difluoro-9-(4-methylcyclohexa-1,3-dien-1-yl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol?
(3E,7E)-3,7-difluoro-9-(4-methylcyclohexa-1,3-dien-1-yl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol has a molecular weight of 302.36 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E)-3,7-difluoro-9-(4-methylcyclohexa-1,3-dien-1-yl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-ol is sourced from PubChem (CID 145298562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).