but-1-ene;4-[4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorophenyl]cyclohex-3-en-1-ol

C31H42F4O2 — CID 143909069

IUPACbut-1-ene;4-[4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorophenyl]cyclohex-3-en-1-ol
SMILESC=C(OC)/C(F)=C(/F)C(=C)C(C)CCC(C)CCc1ccc(C2=CCC(O)CC2)c(F)c1F.C=CCC
InChIInChI=1S/C27H34F4O2.C4H8/c1-16(6-8-17(2)18(3)24(28)25(29)19(4)33-5)7-9-21-12-15-23(27(31)26(21)30)20-10-13-22(32)14-11-20;1-3-4-2/h10,12,15-17,22,32H,3-4,6-9,11,13-14H2,1-2,5H3;3H,1,4H2,2H3/b25-24-;
InChIKeyRMQOQZZIHPXRKK-BJFQDICYSA-N
MW522.67 g/mol
LogP9.33
Rot. Bonds12

About but-1-ene;4-[4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorophenyl]cyclohex-3-en-1-ol

but-1-ene;4-[4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorophenyl]cyclohex-3-en-1-ol (PubChem CID 143909069) has the molecular formula C31H42F4O2 and a molecular weight of 522.67 g/mol. Its IUPAC name is but-1-ene;4-[4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorophenyl]cyclohex-3-en-1-ol.

Molecular Properties

Compound Namebut-1-ene;4-[4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorophenyl]cyclohex-3-en-1-ol
PubChem CID143909069
Molecular FormulaC31H42F4O2
Molecular Weight522.67 g/mol
Exact Mass522.31
IUPAC Namebut-1-ene;4-[4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorophenyl]cyclohex-3-en-1-ol
SMILESC=C(OC)/C(F)=C(/F)C(=C)C(C)CCC(C)CCc1ccc(C2=CCC(O)CC2)c(F)c1F.C=CCC
InChIInChI=1S/C27H34F4O2.C4H8/c1-16(6-8-17(2)18(3)24(28)25(29)19(4)33-5)7-9-21-12-15-23(27(31)26(21)30)20-10-13-22(32)14-11-20;1-3-4-2/h10,12,15-17,22,32H,3-4,6-9,11,13-14H2,1-2,5H3;3H,1,4H2,2H3/b25-24-;
InChIKeyRMQOQZZIHPXRKK-BJFQDICYSA-N
XLogP9.33
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze but-1-ene;4-[4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorophenyl]cyclohex-3-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;4-[4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorophenyl]cyclohex-3-en-1-ol?
The IUPAC name of but-1-ene;4-[4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorophenyl]cyclohex-3-en-1-ol (CID 143909069) is but-1-ene;4-[4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorophenyl]cyclohex-3-en-1-ol.
What is the SMILES notation for but-1-ene;4-[4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorophenyl]cyclohex-3-en-1-ol?
The canonical SMILES for but-1-ene;4-[4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorophenyl]cyclohex-3-en-1-ol is C=C(OC)/C(F)=C(/F)C(=C)C(C)CCC(C)CCc1ccc(C2=CCC(O)CC2)c(F)c1F.C=CCC.
What is the InChIKey of but-1-ene;4-[4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorophenyl]cyclohex-3-en-1-ol?
The InChIKey is RMQOQZZIHPXRKK-BJFQDICYSA-N. The full InChI is InChI=1S/C27H34F4O2.C4H8/c1-16(6-8-17(2)18(3)24(28)25(29)19(4)33-5)7-9-21-12-15-23(27(31)26(21)30)20-10-13-22(32)14-11-20;1-3-4-2/h10,12,15-17,22,32H,3-4,6-9,11,13-14H2,1-2,5H3;3H,1,4H2,2H3/b25-24-;.
What are the key properties of but-1-ene;4-[4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorophenyl]cyclohex-3-en-1-ol?
but-1-ene;4-[4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorophenyl]cyclohex-3-en-1-ol has a molecular weight of 522.67 g/mol, XLogP of 9.33, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;4-[4-[(8Z)-8,9-difluoro-10-methoxy-3,6-dimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluorophenyl]cyclohex-3-en-1-ol is sourced from PubChem (CID 143909069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).