4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene-1-carbaldehyde

C21H21F3O2 — CID 143772976

IUPAC4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene-1-carbaldehyde
SMILESC=C(/C=C\C(=C)C1=C(F)C=C(C=O)CC1)C(=C)/C(F)=C(\F)C(=C)OCC
InChIInChI=1S/C21H21F3O2/c1-6-26-16(5)21(24)20(23)15(4)13(2)7-8-14(3)18-10-9-17(12-25)11-19(18)22/h7-8,11-12H,2-6,9-10H2,1H3/b8-7-,21-20-
InChIKeyVBFRAUMZQYONJQ-OQFOSPAESA-N
MW362.39 g/mol
LogP6.05
Rot. Bonds9

About 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene-1-carbaldehyde

4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 143772976) has the molecular formula C21H21F3O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene-1-carbaldehyde
PubChem CID143772976
Molecular FormulaC21H21F3O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene-1-carbaldehyde
SMILESC=C(/C=C\C(=C)C1=C(F)C=C(C=O)CC1)C(=C)/C(F)=C(\F)C(=C)OCC
InChIInChI=1S/C21H21F3O2/c1-6-26-16(5)21(24)20(23)15(4)13(2)7-8-14(3)18-10-9-17(12-25)11-19(18)22/h7-8,11-12H,2-6,9-10H2,1H3/b8-7-,21-20-
InChIKeyVBFRAUMZQYONJQ-OQFOSPAESA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.39
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,6-Bis(1-fluorobutyl)-4-methoxycyclohexa-3,5-diene-1,2-dione
CID 67797559
2-Methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbaldehyde
CID 163550405
methyl (Z,8E)-8-(2-formylcyclohex-2-en-1-ylidene)oct-2-enoate
CID 135036719
methyl (E,8E)-8-(2-formylcyclohex-2-en-1-ylidene)oct-2-enoate
CID 10038353
3,6-Dibutyl-4-propoxycyclohexa-3,5-diene-1,2-dione
CID 17970483
3,6-Dibutyl-4-ethoxycyclohexa-3,5-diene-1,2-dione
CID 69498567
4-Methyl-2-prop-2-enoxycyclohexa-1,3-diene-1-carbaldehyde
CID 90806246
(E)-2-(cyclohexen-1-yl)-4-methoxybut-2-enal
CID 10559282

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene-1-carbaldehyde (CID 143772976) is 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene-1-carbaldehyde is C=C(/C=C\C(=C)C1=C(F)C=C(C=O)CC1)C(=C)/C(F)=C(\F)C(=C)OCC.
What is the InChIKey of 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is VBFRAUMZQYONJQ-OQFOSPAESA-N. The full InChI is InChI=1S/C21H21F3O2/c1-6-26-16(5)21(24)20(23)15(4)13(2)7-8-14(3)18-10-9-17(12-25)11-19(18)22/h7-8,11-12H,2-6,9-10H2,1H3/b8-7-,21-20-.
What are the key properties of 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene-1-carbaldehyde?
4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 362.39 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 143772976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).