7-tert-butyl-2-[4-[4-(2-fluoro-2,3-dimethylbut-3-enoxy)cyclohexa-2,4-dien-1-yl]pent-1-en-2-yl]spiro[3.5]nona-6,8-diene

C30H43FO — CID 91117130

IUPAC7-tert-butyl-2-[4-[4-(2-fluoro-2,3-dimethylbut-3-enoxy)cyclohexa-2,4-dien-1-yl]pent-1-en-2-yl]spiro[3.5]nona-6,8-diene
SMILESC=C(CC(C)C1C=CC(OCC(C)(F)C(=C)C)=CC1)C1CC2(C=CC(C(C)(C)C)=CC2)C1
InChIInChI=1S/C30H43FO/c1-21(2)29(8,31)20-32-27-11-9-24(10-12-27)22(3)17-23(4)25-18-30(19-25)15-13-26(14-16-30)28(5,6)7/h9,11-15,22,24-25H,1,4,10,16-20H2,2-3,5-8H3
InChIKeyAGTLHQYKIDTXLH-UHFFFAOYSA-N
MW438.67 g/mol
LogP8.68
Rot. Bonds8

About 7-tert-butyl-2-[4-[4-(2-fluoro-2,3-dimethylbut-3-enoxy)cyclohexa-2,4-dien-1-yl]pent-1-en-2-yl]spiro[3.5]nona-6,8-diene

7-tert-butyl-2-[4-[4-(2-fluoro-2,3-dimethylbut-3-enoxy)cyclohexa-2,4-dien-1-yl]pent-1-en-2-yl]spiro[3.5]nona-6,8-diene (PubChem CID 91117130) has the molecular formula C30H43FO and a molecular weight of 438.67 g/mol. Its IUPAC name is 7-tert-butyl-2-[4-[4-(2-fluoro-2,3-dimethylbut-3-enoxy)cyclohexa-2,4-dien-1-yl]pent-1-en-2-yl]spiro[3.5]nona-6,8-diene.

Molecular Properties

Compound Name7-tert-butyl-2-[4-[4-(2-fluoro-2,3-dimethylbut-3-enoxy)cyclohexa-2,4-dien-1-yl]pent-1-en-2-yl]spiro[3.5]nona-6,8-diene
PubChem CID91117130
Molecular FormulaC30H43FO
Molecular Weight438.67 g/mol
Exact Mass438.33
IUPAC Name7-tert-butyl-2-[4-[4-(2-fluoro-2,3-dimethylbut-3-enoxy)cyclohexa-2,4-dien-1-yl]pent-1-en-2-yl]spiro[3.5]nona-6,8-diene
SMILESC=C(CC(C)C1C=CC(OCC(C)(F)C(=C)C)=CC1)C1CC2(C=CC(C(C)(C)C)=CC2)C1
InChIInChI=1S/C30H43FO/c1-21(2)29(8,31)20-32-27-11-9-24(10-12-27)22(3)17-23(4)25-18-30(19-25)15-13-26(14-16-30)28(5,6)7/h9,11-15,22,24-25H,1,4,10,16-20H2,2-3,5-8H3
InChIKeyAGTLHQYKIDTXLH-UHFFFAOYSA-N
XLogP8.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.67
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-[4-[4-(2-fluoro-2,3-dimethylbut-3-enoxy)cyclohexa-2,4-dien-1-yl]pent-1-en-2-yl]spiro[3.5]nona-6,8-diene?
The IUPAC name of 7-tert-butyl-2-[4-[4-(2-fluoro-2,3-dimethylbut-3-enoxy)cyclohexa-2,4-dien-1-yl]pent-1-en-2-yl]spiro[3.5]nona-6,8-diene (CID 91117130) is 7-tert-butyl-2-[4-[4-(2-fluoro-2,3-dimethylbut-3-enoxy)cyclohexa-2,4-dien-1-yl]pent-1-en-2-yl]spiro[3.5]nona-6,8-diene.
What is the SMILES notation for 7-tert-butyl-2-[4-[4-(2-fluoro-2,3-dimethylbut-3-enoxy)cyclohexa-2,4-dien-1-yl]pent-1-en-2-yl]spiro[3.5]nona-6,8-diene?
The canonical SMILES for 7-tert-butyl-2-[4-[4-(2-fluoro-2,3-dimethylbut-3-enoxy)cyclohexa-2,4-dien-1-yl]pent-1-en-2-yl]spiro[3.5]nona-6,8-diene is C=C(CC(C)C1C=CC(OCC(C)(F)C(=C)C)=CC1)C1CC2(C=CC(C(C)(C)C)=CC2)C1.
What is the InChIKey of 7-tert-butyl-2-[4-[4-(2-fluoro-2,3-dimethylbut-3-enoxy)cyclohexa-2,4-dien-1-yl]pent-1-en-2-yl]spiro[3.5]nona-6,8-diene?
The InChIKey is AGTLHQYKIDTXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FO/c1-21(2)29(8,31)20-32-27-11-9-24(10-12-27)22(3)17-23(4)25-18-30(19-25)15-13-26(14-16-30)28(5,6)7/h9,11-15,22,24-25H,1,4,10,16-20H2,2-3,5-8H3.
What are the key properties of 7-tert-butyl-2-[4-[4-(2-fluoro-2,3-dimethylbut-3-enoxy)cyclohexa-2,4-dien-1-yl]pent-1-en-2-yl]spiro[3.5]nona-6,8-diene?
7-tert-butyl-2-[4-[4-(2-fluoro-2,3-dimethylbut-3-enoxy)cyclohexa-2,4-dien-1-yl]pent-1-en-2-yl]spiro[3.5]nona-6,8-diene has a molecular weight of 438.67 g/mol, XLogP of 8.68, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-[4-[4-(2-fluoro-2,3-dimethylbut-3-enoxy)cyclohexa-2,4-dien-1-yl]pent-1-en-2-yl]spiro[3.5]nona-6,8-diene is sourced from PubChem (CID 91117130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).