1,2-difluoro-4-methyl-5-(2-methylpropyl)-3-pent-4-en-2-ylocta-2,4,7-trien-1-ol

C18H28F2O — CID 91176647

IUPAC1,2-difluoro-4-methyl-5-(2-methylpropyl)-3-pent-4-en-2-ylocta-2,4,7-trien-1-ol
SMILESC=CCC(CC(C)C)=C(C)C(=C(F)C(O)F)C(C)CC=C
InChIInChI=1S/C18H28F2O/c1-7-9-13(5)16(17(19)18(20)21)14(6)15(10-8-2)11-12(3)4/h7-8,12-13,18,21H,1-2,9-11H2,3-6H3
InChIKeyREZMURDAYMHRRG-UHFFFAOYSA-N
MW298.42 g/mol
LogP5.65
Rot. Bonds9

About 1,2-difluoro-4-methyl-5-(2-methylpropyl)-3-pent-4-en-2-ylocta-2,4,7-trien-1-ol

1,2-difluoro-4-methyl-5-(2-methylpropyl)-3-pent-4-en-2-ylocta-2,4,7-trien-1-ol (PubChem CID 91176647) has the molecular formula C18H28F2O and a molecular weight of 298.42 g/mol. Its IUPAC name is 1,2-difluoro-4-methyl-5-(2-methylpropyl)-3-pent-4-en-2-ylocta-2,4,7-trien-1-ol.

Molecular Properties

Compound Name1,2-difluoro-4-methyl-5-(2-methylpropyl)-3-pent-4-en-2-ylocta-2,4,7-trien-1-ol
PubChem CID91176647
Molecular FormulaC18H28F2O
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name1,2-difluoro-4-methyl-5-(2-methylpropyl)-3-pent-4-en-2-ylocta-2,4,7-trien-1-ol
SMILESC=CCC(CC(C)C)=C(C)C(=C(F)C(O)F)C(C)CC=C
InChIInChI=1S/C18H28F2O/c1-7-9-13(5)16(17(19)18(20)21)14(6)15(10-8-2)11-12(3)4/h7-8,12-13,18,21H,1-2,9-11H2,3-6H3
InChIKeyREZMURDAYMHRRG-UHFFFAOYSA-N
XLogP5.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.42
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 102303871
(2E,5R,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,8,12,16,21,25,29,33-octamethyl-5-prop-1-en-2-yltetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol
CID 138404149
2,8,12,16,21,25,29,33-Octamethyl-5-prop-1-en-2-yltetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol
CID 163062678
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CID 6439882
5-Fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 54040891
(Z)-3-fluoro-5,9-dimethyldeca-2,8-dien-1-ol
CID 138375732
(2E)-6,10-dimethyl-4-(trifluoromethyl)undeca-2,9-dien-1-ol
CID 162418460
(2E)-5,9-dimethyldeca-2,8-dien-1-ol
CID 12578585
(2E,4E,6E,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-ol
CID 5366072
(2E,4E,6E,8E)-7-methyl-3-(trifluoromethyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 164187932
(2E)-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,6-dien-1-ol
CID 70254632
(Z,3E)-6-(2,3-difluoro-4-methylcyclohexa-2,4-dien-1-yl)-3-ethylidenehept-4-en-2-ol
CID 88953204

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-methyl-5-(2-methylpropyl)-3-pent-4-en-2-ylocta-2,4,7-trien-1-ol?
The IUPAC name of 1,2-difluoro-4-methyl-5-(2-methylpropyl)-3-pent-4-en-2-ylocta-2,4,7-trien-1-ol (CID 91176647) is 1,2-difluoro-4-methyl-5-(2-methylpropyl)-3-pent-4-en-2-ylocta-2,4,7-trien-1-ol.
What is the SMILES notation for 1,2-difluoro-4-methyl-5-(2-methylpropyl)-3-pent-4-en-2-ylocta-2,4,7-trien-1-ol?
The canonical SMILES for 1,2-difluoro-4-methyl-5-(2-methylpropyl)-3-pent-4-en-2-ylocta-2,4,7-trien-1-ol is C=CCC(CC(C)C)=C(C)C(=C(F)C(O)F)C(C)CC=C.
What is the InChIKey of 1,2-difluoro-4-methyl-5-(2-methylpropyl)-3-pent-4-en-2-ylocta-2,4,7-trien-1-ol?
The InChIKey is REZMURDAYMHRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2O/c1-7-9-13(5)16(17(19)18(20)21)14(6)15(10-8-2)11-12(3)4/h7-8,12-13,18,21H,1-2,9-11H2,3-6H3.
What are the key properties of 1,2-difluoro-4-methyl-5-(2-methylpropyl)-3-pent-4-en-2-ylocta-2,4,7-trien-1-ol?
1,2-difluoro-4-methyl-5-(2-methylpropyl)-3-pent-4-en-2-ylocta-2,4,7-trien-1-ol has a molecular weight of 298.42 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-methyl-5-(2-methylpropyl)-3-pent-4-en-2-ylocta-2,4,7-trien-1-ol is sourced from PubChem (CID 91176647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).