methyl (7R)-7-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate

C20H32O3 — CID 134952858

IUPACmethyl (7R)-7-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(OC)CCC(/C=C/C(C)(C)C)=C[C@@H]1C(C)(C)C
InChIInChI=1S/C20H32O3/c1-19(2,3)12-11-14-9-10-16(22-7)17(18(21)23-8)15(13-14)20(4,5)6/h11-13,15H,9-10H2,1-8H3/b12-11+/t15-/m0/s1
InChIKeyLDMMRHXUCCYCGE-RUMSDORHSA-N
MW320.47 g/mol
LogP5.04
Rot. Bonds3

About methyl (7R)-7-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate

methyl (7R)-7-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate (PubChem CID 134952858) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is methyl (7R)-7-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (7R)-7-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate
PubChem CID134952858
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Namemethyl (7R)-7-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(OC)CCC(/C=C/C(C)(C)C)=C[C@@H]1C(C)(C)C
InChIInChI=1S/C20H32O3/c1-19(2,3)12-11-14-9-10-16(22-7)17(18(21)23-8)15(13-14)20(4,5)6/h11-13,15H,9-10H2,1-8H3/b12-11+/t15-/m0/s1
InChIKeyLDMMRHXUCCYCGE-RUMSDORHSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (7R)-7-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate with MolForge

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Related Compounds

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2-Methylbutan-2-yl 3-(2,2,5-trimethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate
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Methyl 3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene-1-carboxylate
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methyl (2S,4E,6E,8E)-7-methoxy-2,4-dimethylundeca-4,6,8-trienoate
CID 144103003
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Frequently Asked Questions

What is the IUPAC name of methyl (7R)-7-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate?
The IUPAC name of methyl (7R)-7-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate (CID 134952858) is methyl (7R)-7-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl (7R)-7-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate?
The canonical SMILES for methyl (7R)-7-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate is COC(=O)C1=C(OC)CCC(/C=C/C(C)(C)C)=C[C@@H]1C(C)(C)C.
What is the InChIKey of methyl (7R)-7-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate?
The InChIKey is LDMMRHXUCCYCGE-RUMSDORHSA-N. The full InChI is InChI=1S/C20H32O3/c1-19(2,3)12-11-14-9-10-16(22-7)17(18(21)23-8)15(13-14)20(4,5)6/h11-13,15H,9-10H2,1-8H3/b12-11+/t15-/m0/s1.
What are the key properties of methyl (7R)-7-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate?
methyl (7R)-7-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate has a molecular weight of 320.47 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R)-7-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate is sourced from PubChem (CID 134952858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).